Thanks to Kay and Tim or the feedback.
The reason I wanted to get statistics from the CORRECT step of XDS is that I have refined a structure using the mtz output by the
GO.COM automatic reduction routine of SLS beamline PXIII, which does not involve a scaling step (I discovered recently).
I was willing to have the integration statistics of the reflection file I used in the refinement's high resolution bin.
I will definitely give xprep a try.
Another question that raised by looking deeper into their automatic procedure (thanks Meitian for the help) is that when integrating with XDS CORRECT keeping the FRIEDEL'S_LAW=TRUE or =FALSE I get a different number of reflections in the final mtz.
In my case, if I run the same XDS.INP script and change only the FRIEDEL'S_LAW flag, I obtain:
=TRUE: 11551 reflections
* Resolution Range :
0.00043 0.11138 ( 48.225 - 2.996 A )
* Sort Order :
1 2 3 0 0
* Space group = 'P 3 2 1' (number 150)
OVERALL FILE STATISTICS for resolution range 0.000 - 0.111
=======================
Col Sort Min Max Num % Mean Mean Resolution Type Column
num order Missing complete abs. Low High label
1 ASC 0 29 0 100.00 13.7 13.7 48.22 3.00 H H
2 NONE 0 16 0 100.00 4.7 4.7 48.22 3.00 H K
3 NONE -32 32 0 100.00 0.5 12.2 48.22 3.00 H L
4 NONE 1.4 292.0 0 100.00 19.40 19.40 48.22 3.00 F FP
5 NONE 0.1 4.3 0 100.00 0.70 0.70 48.22 3.00 Q SIGFP
6 NONE 0.0 1.0 0 100.00 0.95 0.95 48.22 3.00 I FreeRflag
No. of reflections used in FILE STATISTICS 11551
=FALSE: 11643 reflections
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
100.5450 100.5450 96.4500 90.0000 90.0000 120.0000
* Resolution Range :
0.00043 0.11138 ( 48.225 - 2.996 A )
* Sort Order :
1 2 3 0 0
* Space group = 'P 3 2 1' (number 150)
OVERALL FILE STATISTICS for resolution range 0.000 - 0.111
=======================
Col Sort Min Max Num % Mean Mean Resolution Type Column
num order Missing complete abs. Low High label
1 ASC 0 29 0 100.00 13.7 13.7 48.22 3.00 H H
2 NONE 0 16 0 100.00 4.7 4.7 48.22 3.00 H K
3 NONE -32 32 0 100.00 0.5 12.2 48.22 3.00 H L
4 NONE 1.4 291.9 0 100.00 19.40 19.40 48.22 3.00 F FP
5 NONE 0.1 4.3 0 100.00 0.67 0.67 48.22 3.00 Q SIGFP
6 NONE -13.6 13.2 69 99.41 -0.01 0.69 48.22 3.00 D DANO
7 NONE 0.0 5.7 69 99.41 1.13 1.13 48.22 3.00 Q SIGDANO
8 NONE 0 2 0 100.00 0.0 0.0 48.22 3.00 Y ISYM
9 NONE 0.0 1.0 0 100.00 0.95 0.95 48.22 3.00 I FreeRflag
No. of reflections used in FILE STATISTICS 11643
Aren't they supposed to be the exact same number?
Thanks,
ciao,
s
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Dear Sebastiano,
you could use xprep to get the statistics in user defined resolution
shells.
Out of curiosity: Would you mind sharing why you want to do this and
why you don't want to use the XSCALE statistics instead? The
statistics are probably more meaningful after scaling, I guess.
Best,
Tim
On 01/15/2013 04:22 PM, Sebastiano Pasqualato wrote:
Hi all, I was wondering if XDS allows to change the number of
resolution bins appearing in the table:
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF
RESOLUTION
of CORRECT.LP.
Please, note that I am not referring to the table output by XSCALE,
in which you can change the resolution bins with the keyword
RESOLUTION_SHELLS=, but rather the table output by the CORRECT job
of XDS.
Thanks in advance, ciao, Sebastiano
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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--
Sebastiano Pasqualato, PhD
Crystallography Unit
Department of Experimental Oncology
European Institute of Oncology
via Adamello, 1620139 - Milano
Italy
tel +39 02 9437 5167
fax +39 02 9437 5990
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