-------- Original Message --------
Subject: Re: [ccp4bb] I/sigmaI of >3.0 rule
Date: Thu, 03 Mar 2011 10:43:23 -0700
From: Maia Cherney <[log in to unmask]>
To: Oganesyan, Vaheh <[log in to unmask]>
References: <[log in to unmask]>
<[log in to unmask]>
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Vaheh,
The problem was with Rmerg. As you can see at I/sigma=2.84, the Rmerge
(R-factor) was 143%. I am asking this question because B. Rupp wrote
"However, there is a simple relation between <I/sigI> and R-merge
(provided no other indecency has been done to the data). It simply is
(BMC) Rm=0.8/<I/sigI>."
Maybe my data are indecent? This is the whole LP file.
Maia
******************************************************************************
XSCALE (VERSION December 6, 2007) 28-Aug-2009
******************************************************************************
Author: Wolfgang Kabsch
Copy licensed until (unlimited) to
Canadian Light Source, Saskatoon, Canada.
No redistribution.
******************************************************************************
CONTROL CARDS
******************************************************************************
MAXIMUM_NUMBER_OF_PROCESSORS=8
SPACE_GROUP_NUMBER=180
UNIT_CELL_CONSTANTS= 150.1 150.1 81.8 90.0 90.0 120.0
OUTPUT_FILE=XSCALE.HKL
FRIEDEL'S_LAW=TRUE
INPUT_FILE= XDS_ASCII.HKL XDS_ASCII
INCLUDE_RESOLUTION_RANGE= 40 2.25
THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES:
SPACE_GROUP_NUMBER= 180
UNIT_CELL_CONSTANTS= 150.10 150.10 81.80 90.000 90.000 120.000
***** 12 EQUIVALENT POSITIONS IN SPACE GROUP #180 *****
If x',y',z' is an equivalent position to x,y,z, then
x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0
y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0
z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0
# 1 2 3 4 5 6 7 8 9 10 11 12
1 1 0 0 0 0 1 0 0 0 0 1 0
2 0 -1 0 0 1 -1 0 0 0 0 1 8
3 -1 1 0 0 -1 0 0 0 0 0 1 4
4 -1 0 0 0 0 -1 0 0 0 0 1 0
5 0 1 0 0 -1 1 0 0 0 0 1 8
6 1 -1 0 0 1 0 0 0 0 0 1 4
7 0 1 0 0 1 0 0 0 0 0 -1 8
8 -1 0 0 0 -1 1 0 0 0 0 -1 4
9 1 -1 0 0 0 -1 0 0 0 0 -1 0
10 0 -1 0 0 -1 0 0 0 0 0 -1 8
11 1 0 0 0 1 -1 0 0 0 0 -1 4
12 -1 1 0 0 0 1 0 0 0 0 -1 0
ALL DATA SETS WILL BE SCALED TO XDS_ASCII.HKL
******************************************************************************
READING INPUT REFLECTION DATA FILES
******************************************************************************
DATA MEAN REFLECTIONS INPUT FILE NAME
SET# INTENSITY ACCEPTED REJECTED
1 0.6203E+03 557303 0 XDS_ASCII.HKL
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XSCALE.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 720
DEGREES OF FREEDOM OF CHI^2 FIT 140494.9
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.037
NUMBER OF CYCLES CARRIED OUT 3
CORRECTION FACTORS for visual inspection with VIEW DECAY_001.pck
INPUT_FILE=XDS_ASCII.HKL
XMIN= 0.1 XMAX= 179.9 NXBIN= 36
YMIN= 0.00257 YMAX= 0.19752 NYBIN= 20
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 238321
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XSCALE.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 4760
DEGREES OF FREEDOM OF CHI^2 FIT 186486.8
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.006
NUMBER OF CYCLES CARRIED OUT 3
CORRECTION FACTORS for visual inspection with VIEW MODPIX_001.pck
INPUT_FILE=XDS_ASCII.HKL
XMIN= 38.3 XMAX= 2950.8 NXBIN= 68
YMIN= 54.9 YMAX= 3013.9 NYBIN= 70
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 238321
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XSCALE.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 468
DEGREES OF FREEDOM OF CHI^2 FIT 194493.1
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.994
NUMBER OF CYCLES CARRIED OUT 3
CORRECTION FACTORS for visual inspection with VIEW ABSORP_001.pck
INPUT_FILE=XDS_ASCII.HKL
XMIN= 0.1 XMAX= 179.9 NXBIN= 36
DETECTOR_SURFACE_POSITION= 1495 1534
DETECTOR_SURFACE_POSITION= 1989 2037
DETECTOR_SURFACE_POSITION= 1000 2037
DETECTOR_SURFACE_POSITION= 1000 1032
DETECTOR_SURFACE_POSITION= 1989 1032
DETECTOR_SURFACE_POSITION= 2614 2005
DETECTOR_SURFACE_POSITION= 1958 2672
DETECTOR_SURFACE_POSITION= 1031 2672
DETECTOR_SURFACE_POSITION= 375 2005
DETECTOR_SURFACE_POSITION= 375 1063
DETECTOR_SURFACE_POSITION= 1031 397
DETECTOR_SURFACE_POSITION= 1958 397
DETECTOR_SURFACE_POSITION= 2614 1063
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 238321
******************************************************************************
CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES
******************************************************************************
The initial estimate v0(I) for the variance of the reflection intensity I
is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen
for each input data set to minimize the discrepancies between v(I) and the
variance estimated from sample statistics of symmetry related reflections.
a b INPUT DATA SET
9.884E-01 -2.743E-05 XDS_ASCII.HKL
FACTOR TO PLACE ALL DATA SETS TO AN APPROXIMATE ABSOLUTE SCALE 0.3997E+03
(ASSUMING A PROTEIN WITH 50% SOLVENT)
******************************************************************************
STATISTICS OF SCALED OUTPUT DATA SET : XSCALE.HKL
FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE
1096 OUT OF 557303 REFLECTIONS REJECTED
556207 REFLECTIONS ON OUTPUT FILE
******************************************************************************
DEFINITIONS:
R-FACTOR
observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
expected = expected R-FACTOR derived from Sigma(I)
COMPARED = number of reflections used for calculating R-FACTOR
I/SIGMA = mean of intensity/Sigma(I) of unique reflections
(after merging symmetry-related observations)
Sigma(I) = standard deviation of reflection intensity I
estimated from sample statistics
R-meas = redundancy independent R-factor (intensities)
Rmrgd-F = quality of amplitudes (F) in the scaled data set
For definition of R-meas and Rmrgd-F see
Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275.
Anomal = mean correlation factor between two random subsets
Corr of anomalous intensity differences
SigAno = mean anomalous difference in units of its estimated
standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-)
are structure factor estimates obtained from the
merged intensity observations in each parity class.
Nano = Number of unique reflections used to calculate
Anomal_Corr & SigAno. At least two observations
for each (+ and -) parity are required.
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5509 304 364 83.5% 3.0% 4.4% 5509 63.83 3.1% 1.0% 11% 0.652 173
7.12 11785 595 595 100.0% 3.5% 4.8% 11785 59.14 3.6% 1.4% -10% 0.696 414
5.81 15168 736 736 100.0% 5.0% 5.6% 15168 51.88 5.1% 1.8% -9% 0.692 561
5.03 17803 854 854 100.0% 5.5% 5.7% 17803 50.02 5.6% 2.2% -10% 0.738 675
4.50 20258 964 964 100.0% 5.1% 5.4% 20258 52.61 5.3% 2.1% -16% 0.710 782
4.11 22333 1054 1054 100.0% 5.6% 5.7% 22333 50.89 5.8% 2.0% -16% 0.705 878
3.80 23312 1137 1137 100.0% 7.0% 6.6% 23312 42.95 7.1% 3.0% -13% 0.770 952
3.56 25374 1207 1208 99.9% 7.6% 7.3% 25374 40.56 7.8% 3.4% -18% 0.739 1033
3.35 27033 1291 1293 99.8% 9.7% 9.2% 27033 33.73 10.0% 4.1% -12% 0.765 1107
3.18 29488 1353 1353 100.0% 11.6% 11.6% 29488 28.16 11.9% 4.4% -7% 0.750 1176
3.03 31054 1419 1419 100.0% 15.7% 15.9% 31054 21.77 16.0% 6.9% -9% 0.741 1243
2.90 32288 1478 1478 100.0% 21.1% 21.6% 32288 16.99 21.6% 9.2% -6% 0.745 1296
2.79 33807 1542 1542 100.0% 28.1% 28.8% 33807 13.07 28.8% 12.9% -2% 0.783 1361
2.69 34983 1604 1604 100.0% 37.4% 38.7% 34983 9.95 38.3% 17.2% -2% 0.743 1422
2.60 35163 1653 1653 100.0% 48.8% 48.0% 35163 8.03 50.0% 21.9% -6% 0.754 1475
2.52 36690 1699 1699 100.0% 54.0% 56.0% 36690 6.98 55.3% 25.9% 0% 0.745 1517
2.44 37751 1757 1757 100.0% 67.9% 70.4% 37751 5.61 69.5% 32.5% -5% 0.733 1577
2.37 38484 1798 1799 99.9% 82.2% 84.5% 38484 4.72 84.2% 36.5% 2% 0.753 1620
2.31 39098 1842 1842 100.0% 91.4% 94.3% 39098 4.19 93.7% 43.7% -3% 0.744 1661
2.25 38809 1873 1923 97.4% 143.4% 139.3% 38809 2.84 147.1% 69.8% -2% 0.693 1696
total 556190 26160 26274 99.6% 11.9% 12.2% 556190 21.71 12.2% 9.7% -5% 0.739 22619
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -2.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5509 304 364 83.5% 3.0% 4.4% 5509 63.83 3.1% 1.0% 11% 0.652 173
7.12 11785 595 595 100.0% 3.5% 4.8% 11785 59.14 3.6% 1.4% -10% 0.696 414
5.81 15168 736 736 100.0% 5.0% 5.6% 15168 51.88 5.1% 1.8% -9% 0.692 561
5.03 17803 854 854 100.0% 5.5% 5.7% 17803 50.02 5.6% 2.2% -10% 0.738 675
4.50 20258 964 964 100.0% 5.1% 5.4% 20258 52.61 5.3% 2.1% -16% 0.710 782
4.11 22333 1054 1054 100.0% 5.6% 5.7% 22333 50.89 5.8% 2.0% -16% 0.705 878
3.80 23288 1136 1137 99.9% 7.0% 6.6% 23288 42.99 7.1% 3.0% -13% 0.771 951
3.56 25297 1203 1208 99.6% 7.6% 7.3% 25297 40.70 7.8% 3.3% -18% 0.742 1030
3.35 26988 1288 1293 99.6% 9.7% 9.1% 26988 33.81 10.0% 4.1% -12% 0.765 1106
3.18 29488 1353 1353 100.0% 11.6% 11.6% 29488 28.16 11.9% 4.4% -7% 0.750 1176
3.03 31030 1418 1419 99.9% 15.7% 15.9% 31030 21.79 16.0% 6.9% -9% 0.741 1242
2.90 32288 1478 1478 100.0% 21.1% 21.6% 32288 16.99 21.6% 9.2% -6% 0.745 1296
2.79 33807 1542 1542 100.0% 28.1% 28.8% 33807 13.07 28.8% 12.9% -2% 0.783 1361
2.69 34983 1604 1604 100.0% 37.4% 38.7% 34983 9.95 38.3% 17.2% -2% 0.743 1422
2.60 34947 1643 1653 99.4% 48.4% 47.6% 34947 8.10 49.6% 21.7% -6% 0.758 1466
2.52 36604 1694 1699 99.7% 53.8% 55.8% 36604 7.01 55.1% 25.8% 0% 0.746 1514
2.44 37637 1751 1757 99.7% 67.6% 70.1% 37637 5.63 69.2% 32.3% -5% 0.735 1573
2.37 38427 1795 1799 99.8% 82.0% 84.3% 38427 4.73 84.0% 36.4% 2% 0.754 1618
2.31 39044 1839 1842 99.8% 91.2% 94.1% 39044 4.20 93.5% 43.6% -3% 0.745 1659
2.25 37664 1817 1923 94.5% 134.9% 131.2% 37664 3.00 138.3% 65.5% -2% 0.714 1647
total 554348 26068 26274 99.2% 11.9% 12.2% 554348 21.79 12.2% 9.6% -5% 0.742 22544
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -1.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5509 304 364 83.5% 3.0% 4.4% 5509 63.83 3.1% 1.0% 11% 0.652 173
7.12 11785 595 595 100.0% 3.5% 4.8% 11785 59.14 3.6% 1.4% -10% 0.696 414
5.81 15168 736 736 100.0% 5.0% 5.6% 15168 51.88 5.1% 1.8% -9% 0.692 561
5.03 17791 853 854 99.9% 5.5% 5.7% 17791 50.07 5.6% 2.2% -10% 0.738 675
4.50 20250 963 964 99.9% 5.1% 5.4% 20250 52.66 5.3% 2.1% -16% 0.710 782
4.11 22314 1053 1054 99.9% 5.6% 5.7% 22314 50.94 5.8% 2.0% -16% 0.706 877
3.80 23244 1133 1137 99.6% 6.9% 6.6% 23244 43.11 7.1% 3.0% -13% 0.772 950
3.56 25262 1200 1208 99.3% 7.6% 7.3% 25262 40.81 7.8% 3.3% -18% 0.742 1029
3.35 26945 1285 1293 99.4% 9.7% 9.1% 26945 33.89 10.0% 4.0% -12% 0.766 1105
3.18 29440 1350 1353 99.8% 11.6% 11.6% 29440 28.23 11.9% 4.4% -7% 0.750 1175
3.03 30882 1409 1419 99.3% 15.6% 15.8% 30882 21.94 16.0% 6.7% -9% 0.744 1238
2.90 32165 1471 1478 99.5% 21.0% 21.5% 32165 17.07 21.5% 9.1% -6% 0.747 1292
2.79 33648 1532 1542 99.4% 28.0% 28.7% 33648 13.16 28.7% 12.9% -2% 0.785 1357
2.69 34678 1588 1604 99.0% 37.0% 38.3% 34678 10.07 37.9% 16.8% -2% 0.748 1412
2.60 34239 1608 1653 97.3% 47.2% 46.4% 34239 8.30 48.4% 20.8% -5% 0.772 1438
2.52 36279 1673 1699 98.5% 53.2% 55.2% 36279 7.11 54.5% 25.1% 0% 0.750 1505
2.44 37277 1732 1757 98.6% 66.7% 69.2% 37277 5.71 68.3% 31.5% -5% 0.742 1558
2.37 37633 1753 1799 97.4% 79.9% 82.0% 37633 4.87 81.8% 34.4% 2% 0.767 1586
2.31 38277 1800 1842 97.7% 88.7% 91.5% 38277 4.33 90.9% 41.8% -4% 0.755 1627
2.25 35227 1692 1923 88.0% 121.0% 117.8% 35227 3.33 124.1% 56.7% -3% 0.755 1543
total 548013 25730 26274 97.9% 11.8% 12.1% 548013 22.10 12.1% 9.3% -5% 0.749 22297
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5509 304 364 83.5% 3.0% 4.4% 5509 63.83 3.1% 1.0% 11% 0.652 173
7.12 11737 591 595 99.3% 3.5% 4.8% 11737 59.55 3.6% 1.3% -10% 0.696 414
5.81 15108 732 736 99.5% 5.0% 5.6% 15108 52.17 5.1% 1.8% -9% 0.693 560
5.03 17709 848 854 99.3% 5.5% 5.7% 17709 50.37 5.6% 2.1% -10% 0.740 673
4.50 20154 958 964 99.4% 5.1% 5.4% 20154 52.94 5.2% 2.0% -16% 0.711 779
4.11 22282 1051 1054 99.7% 5.6% 5.7% 22282 51.04 5.8% 2.0% -16% 0.707 876
3.80 23006 1120 1137 98.5% 6.9% 6.5% 23006 43.62 7.1% 2.8% -13% 0.775 943
3.56 25120 1191 1208 98.6% 7.6% 7.3% 25120 41.12 7.8% 3.1% -18% 0.744 1025
3.35 26751 1273 1293 98.5% 9.7% 9.1% 26751 34.22 9.9% 3.8% -13% 0.767 1100
3.18 29254 1339 1353 99.0% 11.6% 11.5% 29254 28.46 11.8% 4.2% -7% 0.751 1170
3.03 30376 1383 1419 97.5% 15.4% 15.6% 30376 22.36 15.7% 6.1% -9% 0.751 1221
2.90 31344 1426 1478 96.5% 20.5% 21.0% 31344 17.63 21.0% 8.0% -6% 0.753 1267
2.79 32654 1483 1542 96.2% 27.2% 27.8% 32654 13.61 27.8% 11.1% -2% 0.797 1322
2.69 33507 1529 1604 95.3% 35.7% 36.9% 33507 10.47 36.6% 14.8% -2% 0.760 1369
2.60 32464 1521 1653 92.0% 44.9% 43.9% 32464 8.80 46.0% 17.7% -6% 0.790 1370
2.52 34413 1578 1699 92.9% 50.3% 52.2% 34413 7.57 51.5% 21.2% 0% 0.771 1434
2.44 34706 1604 1757 91.3% 61.9% 64.1% 34706 6.20 63.4% 25.5% -4% 0.770 1454
2.37 35277 1635 1799 90.9% 74.4% 76.3% 35277 5.25 76.2% 28.7% 1% 0.791 1494
2.31 35150 1647 1842 89.4% 80.8% 83.3% 35150 4.77 82.8% 34.2% -3% 0.788 1495
2.25 31051 1484 1923 77.2% 104.4% 101.4% 31051 3.86 107.0% 41.8% -2% 0.808 1365
total 527572 24697 26274 94.0% 11.4% 11.7% 527572 23.04 11.7% 8.0% -5% 0.763 21504
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 1.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5497 303 364 83.2% 3.0% 4.4% 5497 64.04 3.1% 1.0% 11% 0.652 173
7.12 11667 586 595 98.5% 3.5% 4.7% 11667 60.05 3.6% 1.2% -10% 0.696 413
5.81 14974 722 736 98.1% 5.0% 5.5% 14974 52.88 5.1% 1.6% -9% 0.693 558
5.03 17608 840 854 98.4% 5.5% 5.7% 17608 50.85 5.6% 2.0% -10% 0.740 672
4.50 19942 942 964 97.7% 5.1% 5.4% 19942 53.83 5.2% 1.8% -16% 0.711 777
4.11 22176 1046 1054 99.2% 5.6% 5.7% 22176 51.28 5.7% 1.9% -15% 0.708 872
3.80 22800 1106 1137 97.3% 6.9% 6.5% 22800 44.16 7.0% 2.5% -13% 0.774 939
3.56 24673 1166 1208 96.5% 7.5% 7.2% 24673 41.99 7.7% 2.6% -17% 0.744 1012
3.35 26220 1245 1293 96.3% 9.5% 8.9% 26220 34.98 9.8% 3.2% -13% 0.768 1081
3.18 28842 1314 1353 97.1% 11.4% 11.4% 28842 28.99 11.7% 3.8% -7% 0.752 1159
3.03 29300 1329 1419 93.7% 14.9% 15.0% 29300 23.24 15.3% 5.1% -10% 0.750 1184
2.90 30157 1369 1478 92.6% 19.8% 20.2% 30157 18.33 20.3% 6.6% -6% 0.754 1223
2.79 31224 1407 1542 91.2% 26.1% 26.7% 31224 14.32 26.7% 8.9% -3% 0.801 1274
2.69 30697 1388 1604 86.5% 33.0% 34.0% 30697 11.48 33.8% 10.5% -3% 0.765 1264
2.60 29843 1386 1653 83.8% 41.7% 40.5% 29843 9.61 42.7% 13.2% -6% 0.799 1272
2.52 30300 1379 1699 81.2% 44.7% 46.3% 30300 8.58 45.8% 14.5% 0% 0.783 1267
2.44 30345 1389 1757 79.1% 55.0% 56.8% 30345 7.07 56.3% 17.5% -3% 0.779 1282
2.37 30317 1395 1799 77.5% 64.8% 66.4% 30317 6.07 66.3% 19.8% 1% 0.797 1290
2.31 29364 1358 1842 73.7% 68.9% 70.6% 29364 5.67 70.6% 21.8% -4% 0.803 1254
2.25 24677 1170 1923 60.8% 85.4% 82.2% 24677 4.77 87.6% 25.1% -2% 0.831 1092
total 490623 22840 26274 86.9% 10.7% 11.0% 490623 24.87 11.0% 5.8% -6% 0.767 20058
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 2.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5473 301 364 82.7% 3.0% 4.4% 5473 64.45 3.0% 1.0% 11% 0.652 173
7.12 11607 582 595 97.8% 3.5% 4.7% 11607 60.45 3.6% 1.1% -9% 0.695 412
5.81 14806 710 736 96.5% 4.9% 5.5% 14806 53.75 5.1% 1.5% -8% 0.694 555
5.03 17412 829 854 97.1% 5.4% 5.7% 17412 51.50 5.6% 1.8% -10% 0.741 666
4.50 19625 924 964 95.9% 5.1% 5.3% 19625 54.85 5.2% 1.6% -16% 0.711 768
4.11 22025 1036 1054 98.3% 5.6% 5.7% 22025 51.76 5.7% 1.8% -15% 0.708 868
3.80 22584 1091 1137 96.0% 6.8% 6.5% 22584 44.75 7.0% 2.4% -14% 0.774 935
3.56 24396 1152 1208 95.4% 7.4% 7.1% 24396 42.48 7.6% 2.5% -17% 0.743 1002
3.35 25793 1222 1293 94.5% 9.4% 8.8% 25793 35.61 9.6% 3.0% -12% 0.769 1066
3.18 28210 1283 1353 94.8% 11.2% 11.2% 28210 29.65 11.5% 3.5% -8% 0.747 1136
3.03 28349 1284 1419 90.5% 14.5% 14.6% 28349 24.01 14.9% 4.7% -9% 0.750 1148
2.90 28684 1299 1478 87.9% 18.9% 19.3% 28684 19.24 19.4% 5.7% -7% 0.752 1168
2.79 29063 1302 1542 84.4% 24.5% 25.0% 29063 15.36 25.1% 7.3% -3% 0.805 1193
2.69 27851 1256 1604 78.3% 30.4% 31.2% 27851 12.54 31.1% 8.7% -4% 0.766 1152
2.60 26760 1239 1653 75.0% 38.1% 36.9% 26760 10.57 39.1% 10.5% -8% 0.794 1147
2.52 26270 1188 1699 69.9% 39.8% 41.1% 26270 9.72 40.7% 11.2% 1% 0.789 1100
2.44 25131 1139 1757 64.8% 47.2% 48.8% 25131 8.29 48.4% 12.5% -2% 0.780 1068
2.37 24377 1115 1799 62.0% 55.1% 56.1% 24377 7.23 56.4% 13.9% -1% 0.795 1036
2.31 23553 1077 1842 58.5% 58.6% 59.7% 23553 6.76 60.0% 15.6% -3% 0.811 1012
2.25 18374 868 1923 45.1% 69.8% 66.3% 18374 5.91 71.5% 18.1% -5% 0.846 815
total 450343 20897 26274 79.5% 10.0% 10.2% 450343 27.05 10.3% 4.6% -6% 0.766 18420
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 3.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5461 300 364 82.4% 3.0% 4.4% 5461 64.66 3.0% 1.0% 11% 0.652 173
7.12 11549 578 595 97.1% 3.5% 4.7% 11549 60.86 3.6% 1.1% -9% 0.696 411
5.81 14746 706 736 95.9% 4.9% 5.5% 14746 54.04 5.1% 1.5% -8% 0.695 554
5.03 17247 820 854 96.0% 5.4% 5.6% 17247 52.04 5.6% 1.8% -9% 0.745 661
4.50 19529 919 964 95.3% 5.0% 5.3% 19529 55.14 5.2% 1.6% -16% 0.710 765
4.11 21811 1024 1054 97.2% 5.6% 5.6% 21811 52.33 5.7% 1.8% -15% 0.706 862
3.80 22268 1073 1137 94.4% 6.8% 6.4% 22268 45.46 7.0% 2.2% -14% 0.774 925
3.56 24079 1135 1208 94.0% 7.4% 7.1% 24079 43.08 7.6% 2.4% -17% 0.744 992
3.35 25422 1202 1293 93.0% 9.3% 8.7% 25422 36.16 9.6% 2.9% -13% 0.769 1053
3.18 27446 1245 1353 92.0% 11.0% 10.9% 27446 30.48 11.3% 3.3% -8% 0.747 1108
3.03 27225 1228 1419 86.5% 14.1% 14.1% 27225 24.99 14.4% 4.2% -10% 0.746 1106
2.90 27244 1231 1478 83.3% 18.2% 18.5% 27244 20.17 18.6% 5.1% -9% 0.749 1113
2.79 26699 1192 1542 77.3% 22.9% 23.3% 26699 16.54 23.5% 6.3% -3% 0.808 1100
2.69 24937 1123 1604 70.0% 27.9% 28.6% 24937 13.72 28.6% 7.4% -3% 0.771 1032
2.60 23813 1102 1653 66.7% 35.0% 33.7% 23813 11.58 35.9% 9.1% -10% 0.796 1023
2.52 22563 1021 1699 60.1% 35.5% 36.6% 22563 10.90 36.3% 8.9% 0% 0.783 945
2.44 21118 954 1757 54.3% 41.7% 43.1% 21118 9.42 42.7% 10.3% -3% 0.777 898
2.37 19749 903 1799 50.2% 48.1% 48.6% 19749 8.34 49.2% 11.4% -2% 0.798 839
2.31 18382 834 1842 45.3% 50.3% 50.8% 18382 8.01 51.5% 12.2% -5% 0.811 790
2.25 13452 632 1923 32.9% 58.3% 54.6% 13452 7.19 59.7% 14.0% -9% 0.834 599
total 414740 19222 26274 73.2% 9.4% 9.6% 414740 29.19 9.6% 3.9% -7% 0.762 16949
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 4.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5461 300 364 82.4% 3.0% 4.4% 5461 64.66 3.0% 1.0% 11% 0.652 173
7.12 11455 572 595 96.1% 3.5% 4.7% 11455 61.46 3.6% 1.1% -8% 0.698 409
5.81 14628 700 736 95.1% 4.9% 5.5% 14628 54.48 5.0% 1.5% -8% 0.695 550
5.03 17058 808 854 94.6% 5.4% 5.6% 17058 52.76 5.5% 1.7% -9% 0.746 657
4.50 19457 915 964 94.9% 5.0% 5.3% 19457 55.36 5.2% 1.6% -16% 0.708 763
4.11 21607 1015 1054 96.3% 5.5% 5.6% 21607 52.77 5.7% 1.7% -16% 0.704 854
3.80 21955 1057 1137 93.0% 6.7% 6.4% 21955 46.10 6.9% 2.2% -14% 0.775 914
3.56 23812 1122 1208 92.9% 7.3% 7.0% 23812 43.54 7.5% 2.3% -17% 0.744 982
3.35 25063 1181 1293 91.3% 9.2% 8.6% 25063 36.74 9.5% 2.8% -13% 0.767 1042
3.18 26888 1220 1353 90.2% 10.8% 10.8% 26888 31.04 11.1% 3.1% -9% 0.741 1085
3.03 26367 1187 1419 83.7% 13.8% 13.8% 26367 25.73 14.1% 3.9% -10% 0.743 1074
2.90 25547 1153 1478 78.0% 17.3% 17.6% 25547 21.29 17.7% 4.6% -8% 0.756 1046
2.79 25019 1116 1542 72.4% 21.9% 22.2% 25019 17.43 22.4% 5.9% -3% 0.812 1033
2.69 22300 1001 1604 62.4% 25.7% 26.3% 22300 14.97 26.3% 6.5% -3% 0.771 926
2.60 21070 974 1653 58.9% 32.3% 31.0% 21070 12.63 33.1% 8.0% -10% 0.806 906
2.52 19827 899 1699 52.9% 32.5% 33.5% 19827 11.91 33.3% 7.8% 1% 0.783 830
2.44 17381 785 1757 44.7% 36.9% 37.9% 17381 10.70 37.8% 8.6% -3% 0.778 739
2.37 16159 734 1799 40.8% 42.9% 43.1% 16159 9.47 43.9% 9.6% -2% 0.807 688
2.31 14761 671 1842 36.4% 44.5% 44.6% 14761 9.11 45.6% 10.7% -7% 0.808 633
2.25 10613 497 1923 25.8% 51.3% 48.1% 10613 8.20 52.6% 11.8% -13% 0.809 471
total 386428 17907 26274 68.2% 8.9% 9.1% 386428 31.07 9.2% 3.4% -8% 0.761 15775
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 5.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5401 295 364 81.0% 3.0% 4.4% 5401 65.68 3.0% 1.0% 11% 0.652 173
7.12 11383 568 595 95.5% 3.5% 4.7% 11383 61.86 3.6% 1.1% -9% 0.695 407
5.81 14560 696 736 94.6% 4.9% 5.5% 14560 54.76 5.0% 1.4% -7% 0.695 548
5.03 16869 798 854 93.4% 5.4% 5.6% 16869 53.37 5.5% 1.7% -9% 0.745 651
4.50 19341 909 964 94.3% 5.0% 5.3% 19341 55.70 5.1% 1.5% -15% 0.710 759
4.11 21486 1009 1054 95.7% 5.5% 5.6% 21486 53.06 5.7% 1.7% -16% 0.706 850
3.80 21754 1046 1137 92.0% 6.7% 6.3% 21754 46.54 6.9% 2.1% -14% 0.775 907
3.56 23493 1106 1208 91.6% 7.3% 7.0% 23493 44.11 7.5% 2.2% -17% 0.744 970
3.35 24576 1157 1293 89.5% 9.1% 8.5% 24576 37.41 9.3% 2.7% -13% 0.766 1024
3.18 26160 1182 1353 87.4% 10.6% 10.5% 26160 31.89 10.9% 3.0% -10% 0.737 1061
3.03 25438 1143 1419 80.5% 13.4% 13.4% 25438 26.54 13.7% 3.7% -11% 0.742 1038
2.90 24199 1094 1478 74.0% 16.6% 16.9% 24199 22.20 17.0% 4.3% -8% 0.758 990
2.79 23286 1037 1542 67.3% 20.8% 21.0% 23286 18.42 21.2% 5.4% -4% 0.804 965
2.69 20299 912 1604 56.9% 24.1% 24.6% 20299 15.99 24.6% 6.0% -4% 0.769 844
2.60 18197 839 1653 50.8% 29.5% 28.1% 18197 13.94 30.2% 7.1% -10% 0.813 784
2.52 17445 790 1699 46.5% 30.1% 30.9% 17445 12.93 30.8% 7.1% 2% 0.789 731
2.44 14551 657 1757 37.4% 33.4% 34.2% 14551 11.91 34.2% 7.6% -3% 0.785 618
2.37 13207 599 1799 33.3% 38.8% 38.7% 13207 10.59 39.7% 8.2% 1% 0.825 563
2.31 12012 546 1842 29.6% 40.2% 40.0% 12012 10.17 41.1% 9.3% -9% 0.797 512
2.25 8603 404 1923 21.0% 46.4% 43.4% 8603 9.06 47.6% 10.1% -17% 0.789 381
total 362260 16787 26274 63.9% 8.5% 8.7% 362260 32.85 8.7% 3.1% -8% 0.759 14776
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 6.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
10.06 5389 294 364 80.8% 3.0% 4.4% 5389 65.88 3.0% 0.9% 11% 0.652 173
7.12 11335 565 595 95.0% 3.5% 4.7% 11335 62.16 3.6% 1.0% -9% 0.695 406
5.81 14464 689 736 93.6% 4.9% 5.5% 14464 55.26 5.0% 1.4% -9% 0.692 546
5.03 16743 790 854 92.5% 5.3% 5.6% 16743 53.85 5.5% 1.7% -9% 0.745 648
4.50 19190 901 964 93.5% 5.0% 5.3% 19190 56.15 5.1% 1.5% -14% 0.713 754
4.11 21322 1001 1054 95.0% 5.5% 5.6% 21322 53.44 5.6% 1.7% -16% 0.706 844
3.80 21539 1035 1137 91.0% 6.7% 6.3% 21539 46.97 6.8% 2.0% -14% 0.773 899
3.56 22953 1081 1208 89.5% 7.2% 6.9% 22953 45.00 7.4% 2.1% -18% 0.740 948
3.35 24131 1134 1293 87.7% 9.0% 8.4% 24131 38.06 9.2% 2.6% -15% 0.761 1007
3.18 25505 1151 1353 85.1% 10.5% 10.4% 25505 32.60 10.7% 2.9% -10% 0.738 1036
3.03 24412 1096 1419 77.2% 13.0% 13.0% 24412 27.45 13.3% 3.5% -12% 0.743 998
2.90 22812 1031 1478 69.8% 16.0% 16.2% 22812 23.22 16.3% 4.1% -8% 0.757 935
2.79 21778 969 1542 62.8% 19.9% 20.1% 21778 19.32 20.3% 5.0% -3% 0.807 905
2.69 18324 825 1604 51.4% 22.6% 23.0% 18324 17.09 23.2% 5.4% -8% 0.755 763
2.60 16127 746 1653 45.1% 27.5% 26.1% 16127 14.99 28.1% 6.6% -10% 0.809 695
2.52 15321 693 1699 40.8% 28.0% 28.7% 15321 13.97 28.7% 6.4% 1% 0.789 642
2.44 12703 573 1757 32.6% 31.0% 31.7% 12703 12.85 31.8% 6.8% -1% 0.789 539
2.37 10874 494 1799 27.5% 35.5% 35.1% 10874 11.68 36.3% 7.3% 3% 0.831 463
2.31 9821 449 1842 24.4% 36.5% 36.2% 9821 11.18 37.4% 8.5% -10% 0.798 417
2.25 6533 306 1923 15.9% 41.6% 38.5% 6533 10.20 42.7% 9.0% -18% 0.772 291
total 341276 15823 26274 60.2% 8.2% 8.4% 341276 34.51 8.4% 2.9% -9% 0.756 13909
========== STATISTICS OF INPUT DATA SET ==========
R-FACTORS FOR INTENSITIES OF DATA SET XDS_ASCII.HKL
RESOLUTION R-FACTOR R-FACTOR COMPARED
LIMIT observed expected
10.06 3.0% 4.4% 5509
7.12 3.5% 4.8% 11785
5.81 5.0% 5.6% 15168
5.03 5.5% 5.7% 17803
4.50 5.1% 5.4% 20258
4.11 5.6% 5.7% 22333
3.80 7.0% 6.6% 23312
3.56 7.6% 7.3% 25374
3.35 9.7% 9.2% 27033
3.18 11.6% 11.6% 29488
3.03 15.7% 15.9% 31054
2.90 21.1% 21.6% 32288
2.79 28.1% 28.8% 33807
2.69 37.4% 38.7% 34983
2.60 48.8% 48.0% 35163
2.52 54.0% 56.0% 36690
2.44 67.9% 70.4% 37751
2.37 82.2% 84.5% 38484
2.31 91.4% 94.3% 39098
2.25 143.4% 139.3% 38809
total 11.9% 12.2% 556190
******************************************************************************
WILSON STATISTICS OF SCALED DATA SET: XSCALE.HKL
******************************************************************************
Data is divided into resolution shells and a straight line
A - 2*B*SS is fitted to log<I>, where
RES = mean resolution (Angstrom) in shell
SS = mean of (sin(THETA)/LAMBDA)**2 in shell
<I> = mean reflection intensity in shell
BO = (A - log<I>)/(2*SS)
# = number of reflections in resolution shell
WILSON LINE (using all data) : A= 14.371 B= 46.047 CORRELATION= 0.98
# RES SS <I> log(<I>) BO
465 11.061 0.002 1.3472E+06 14.114 63.0
669 7.416 0.005 6.8971E+05 13.444 101.9
812 5.937 0.007 5.1289E+05 13.148 86.2
933 5.092 0.010 6.4535E+05 13.378 51.5
1041 4.527 0.012 8.2633E+05 13.625 30.6
1132 4.116 0.015 6.4359E+05 13.375 33.7
1228 3.799 0.017 5.4617E+05 13.211 33.5
1302 3.545 0.020 4.1239E+05 12.930 36.2
1383 3.336 0.022 3.0956E+05 12.643 38.5
1451 3.160 0.025 1.9746E+05 12.193 43.5
1503 3.010 0.028 1.4307E+05 11.871 45.3
1588 2.880 0.030 9.9238E+04 11.505 47.5
1644 2.764 0.033 7.1375E+04 11.176 48.8
1712 2.662 0.035 5.6360E+04 10.940 48.6
1765 2.570 0.038 4.5392E+04 10.723 48.2
1820 2.487 0.040 3.6525E+04 10.506 47.8
1859 2.412 0.043 3.0387E+04 10.322 47.1
1923 2.343 0.046 2.6931E+04 10.201 45.8
1931 2.280 0.048 2.0802E+04 9.943 46.0
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
# RES <I**2>/ <I**3>/ <I**4>/
3<I>**2 15<I>**3 105<I>**4
186 11.061 0.725 0.507 0.305
186 7.416 1.004 1.121 1.186
182 5.937 0.845 0.723 0.550
186 5.092 1.014 1.196 1.343
187 4.527 0.932 0.907 0.878
183 4.116 1.141 1.106 0.908
190 3.799 0.815 0.725 0.616
185 3.545 0.965 1.047 1.099
196 3.336 0.740 0.590 0.423
182 3.160 1.220 1.368 1.440
184 3.010 1.062 0.919 0.714
185 2.880 1.114 1.840 3.366
189 2.764 0.858 0.734 0.545
190 2.662 0.891 0.896 0.826
184 2.570 0.963 0.842 0.647
189 2.487 1.181 1.265 1.172
185 2.412 1.046 0.938 0.759
187 2.343 1.170 1.296 1.313
185 2.280 1.222 1.590 2.590
3541 overall 0.994 1.030 1.085
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
# RES <I**2>/ <I**3>/ <I**4>/
2<I>**2 6<I>**3 24<I>**4
279 11.061 1.095 1.089 1.057
483 7.416 1.039 1.082 1.110
630 5.937 1.033 1.031 0.998
747 5.092 1.023 1.010 0.959
854 4.527 1.022 1.016 0.965
949 4.116 1.049 1.124 1.174
1038 3.799 1.060 1.111 1.130
1117 3.545 1.014 1.010 0.965
1187 3.336 1.086 1.238 1.559
1269 3.160 1.022 1.070 1.113
1319 3.010 1.066 1.368 2.312
1403 2.880 1.089 1.279 1.664
1455 2.764 1.169 1.428 1.773
1522 2.662 1.157 1.340 1.520
1581 2.570 1.223 1.605 2.095
1631 2.487 1.193 1.525 2.018
1674 2.412 1.106 1.242 1.431
1736 2.343 1.198 1.556 2.229
1746 2.280 1.555 2.038 2.680
22620 overall 1.142 1.342 1.656
======= CUMULATIVE INTENSITY DISTRIBUTION =======
DEFINITIONS:
<I> = mean reflection intensity
Na(Z)exp = expected number of acentric reflections with I <= Z*<I>
Na(Z)obs = observed number of acentric reflections with I <= Z*<I>
Nc(Z)exp = expected number of centric reflections with I <= Z*<I>
Nc(Z)obs = observed number of centric reflections with I <= Z*<I>
Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0)
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
186 11.061 1.08 1.00 1.01 1.01 0.97 0.97 0.95 0.98 1.01 1.02
186 7.416 0.91 0.90 0.92 0.92 0.96 0.99 0.96 0.98 0.98 1.00
182 5.937 0.97 1.02 1.02 1.07 1.07 1.06 1.05 1.05 1.04 1.04
186 5.092 1.02 0.95 0.96 1.01 1.00 1.07 1.07 1.04 1.06 1.06
187 4.527 1.01 1.11 1.16 1.11 1.09 1.07 1.04 1.03 1.00 1.00
183 4.116 0.81 1.03 1.00 1.02 0.98 0.97 0.97 0.97 1.01 1.03
190 3.799 1.21 1.16 1.15 1.09 1.06 1.05 1.06 1.04 1.02 1.01
185 3.545 0.85 0.92 0.97 0.97 0.99 0.99 1.00 0.99 0.99 0.97
196 3.336 0.86 1.11 1.07 1.10 1.05 1.11 1.09 1.11 1.10 1.06
182 3.160 0.84 0.99 1.06 1.05 1.03 1.00 1.02 1.01 1.00 0.98
184 3.010 0.92 0.97 1.00 0.95 0.94 0.94 0.98 0.95 0.93 0.95
185 2.880 1.00 1.03 1.04 1.13 1.09 1.09 1.05 1.03 1.00 0.99
189 2.764 1.11 1.09 1.17 1.16 1.16 1.11 1.12 1.11 1.12 1.09
190 2.662 0.93 1.00 1.05 1.08 1.06 1.08 1.06 1.05 1.06 1.06
184 2.570 1.16 0.99 1.08 1.08 1.05 1.04 1.02 1.02 0.98 1.01
189 2.487 1.15 1.03 1.03 1.10 1.15 1.11 1.11 1.11 1.07 1.08
185 2.412 1.18 1.02 1.01 0.94 0.97 1.01 1.00 0.96 0.97 0.99
187 2.343 1.01 0.88 0.98 0.99 1.02 1.06 1.04 1.09 1.12 1.11
185 2.280 1.55 1.16 1.06 1.05 1.02 0.99 0.98 0.99 0.98 1.01
3541 overall 1.03 1.02 1.04 1.04 1.03 1.04 1.03 1.03 1.02 1.02
Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0)
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
279 11.061 0.83 1.03 0.91 0.90 0.95 0.92 0.90 0.94 0.94 1.00
483 7.416 1.09 1.03 1.00 0.99 1.02 1.01 1.02 1.02 1.00 1.01
630 5.937 0.90 0.87 0.90 0.92 0.98 0.99 0.99 0.99 1.00 1.00
747 5.092 1.10 1.06 1.02 0.97 0.96 0.96 0.97 0.99 0.98 0.99
854 4.527 0.81 0.96 1.04 1.03 1.04 1.01 0.99 0.98 1.01 1.00
949 4.116 1.20 1.18 1.13 1.08 1.07 1.09 1.07 1.06 1.05 1.03
1038 3.799 0.99 0.92 0.95 0.98 1.01 1.00 1.01 1.01 1.01 1.00
1117 3.545 0.98 0.96 0.94 0.98 0.98 1.01 1.01 1.00 1.02 1.01
1187 3.336 0.91 0.99 1.04 1.01 1.01 1.01 1.01 1.02 1.02 1.00
1269 3.160 1.01 1.00 1.04 1.04 1.04 1.04 1.02 1.04 1.04 1.03
1319 3.010 1.07 1.10 1.09 1.08 1.06 1.05 1.04 1.03 1.02 1.01
1403 2.880 0.88 1.00 1.03 1.02 1.02 1.01 1.01 1.02 1.01 1.00
1455 2.764 1.16 1.13 1.12 1.06 1.06 1.05 1.03 1.02 1.02 1.01
1522 2.662 1.39 1.08 1.03 1.05 1.04 1.06 1.05 1.03 1.02 1.01
1581 2.570 1.34 1.17 1.13 1.10 1.08 1.07 1.06 1.06 1.06 1.04
1631 2.487 1.40 1.18 1.08 1.09 1.07 1.06 1.04 1.04 1.03 1.03
1674 2.412 1.42 1.08 1.02 1.01 1.02 1.02 1.03 1.02 1.01 1.01
1736 2.343 1.65 1.19 1.10 1.03 1.02 1.03 1.04 1.03 1.03 1.02
1746 2.280 2.56 1.65 1.29 1.17 1.08 1.02 1.00 1.00 0.97 0.96
22620 overall 1.28 1.11 1.07 1.04 1.04 1.03 1.02 1.02 1.02 1.01
List of 27 reflections *NOT* obeying Wilson distribution (Z>8)
h k l RES Z Intensity Sigma
47 -18 6 3.08 14.25 0.2038E+07 0.2437E+05 "alien"
50 -14 1 2.91 11.65 0.1157E+07 0.1655E+05 "alien"
61 -16 5 2.35 11.46 0.3086E+06 0.8473E+04 "alien"
63 -30 8 2.32 11.14 0.3001E+06 0.7235E+04 "alien"
53 -7 9 2.51 10.08 0.3683E+06 0.7804E+04 "alien"
41 -11 9 3.30 10.05 0.3111E+07 0.3619E+05 "alien"
57 -7 4 2.40 10.00 0.3040E+06 0.8496E+04 "alien"
39 -4 5 3.42 9.92 0.3071E+07 0.3735E+05 "alien"
55 -5 13 2.30 9.56 0.1988E+06 0.7670E+04 "alien"
62 -22 10 2.29 9.39 0.1954E+06 0.7933E+04 "alien"
52 -17 3 2.82 9.29 0.6629E+06 0.1163E+05 "alien"
53 -3 6 2.48 9.24 0.3373E+06 0.8525E+04 "alien"
56 -7 14 2.27 9.07 0.1888E+06 0.9865E+04 "alien"
53 -7 8 2.53 8.90 0.3251E+06 0.8253E+04 "alien"
59 -25 15 2.30 8.89 0.1850E+06 0.8518E+04 "alien"
53 -26 4 2.81 8.71 0.6218E+06 0.9806E+04 "alien"
55 -5 10 2.36 8.58 0.2311E+06 0.7558E+04 "alien"
55 -17 8 2.58 8.53 0.3873E+06 0.8342E+04 "alien"
56 -26 7 2.61 8.51 0.3863E+06 0.8129E+04 "alien"
51 -20 0 2.92 8.50 0.1553E+07 0.2686E+05 "alien"
55 -23 2 2.71 8.40 0.4733E+06 0.8345E+04 "alien"
50 -22 10 2.81 8.32 0.5939E+06 0.9739E+04 "alien"
61 -19 8 2.34 8.23 0.2217E+06 0.7308E+04 "alien"
57 -15 10 2.43 8.13 0.2471E+06 0.7024E+04 "alien"
66 -33 3 2.27 8.09 0.3020E+06 0.1658E+05 "alien"
58 -20 2 2.54 8.07 0.3662E+06 0.8488E+04 "alien"
42 -2 2 3.16 8.02 0.1584E+07 0.2426E+05 "alien"
List of 27 reflections *NOT* obeying Wilson distribution (sorted by resolution)
Ice rings could occur at (Angstrom):
3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721
h k l RES Z Intensity Sigma
66 -33 3 2.27 8.09 0.3020E+06 0.1658E+05
56 -7 14 2.27 9.07 0.1888E+06 0.9865E+04
62 -22 10 2.29 9.39 0.1954E+06 0.7933E+04
55 -5 13 2.30 9.56 0.1988E+06 0.7670E+04
59 -25 15 2.30 8.89 0.1850E+06 0.8518E+04
63 -30 8 2.32 11.14 0.3001E+06 0.7235E+04
61 -19 8 2.34 8.23 0.2217E+06 0.7308E+04
61 -16 5 2.35 11.46 0.3086E+06 0.8473E+04
55 -5 10 2.36 8.58 0.2311E+06 0.7558E+04
57 -7 4 2.40 10.00 0.3040E+06 0.8496E+04
57 -15 10 2.43 8.13 0.2471E+06 0.7024E+04
53 -3 6 2.48 9.24 0.3373E+06 0.8525E+04
53 -7 9 2.51 10.08 0.3683E+06 0.7804E+04
53 -7 8 2.53 8.90 0.3251E+06 0.8253E+04
58 -20 2 2.54 8.07 0.3662E+06 0.8488E+04
55 -17 8 2.58 8.53 0.3873E+06 0.8342E+04
56 -26 7 2.61 8.51 0.3863E+06 0.8129E+04
55 -23 2 2.71 8.40 0.4733E+06 0.8345E+04
53 -26 4 2.81 8.71 0.6218E+06 0.9806E+04
50 -22 10 2.81 8.32 0.5939E+06 0.9739E+04
52 -17 3 2.82 9.29 0.6629E+06 0.1163E+05
50 -14 1 2.91 11.65 0.1157E+07 0.1655E+05
51 -20 0 2.92 8.50 0.1553E+07 0.2686E+05
47 -18 6 3.08 14.25 0.2038E+07 0.2437E+05
42 -2 2 3.16 8.02 0.1584E+07 0.2426E+05
41 -11 9 3.30 10.05 0.3111E+07 0.3619E+05
39 -4 5 3.42 9.92 0.3071E+07 0.3735E+05
cpu time used by XSCALE 16.3 sec
elapsed wall-clock time 16.3 sec
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