try a frozen xtal ...
On Fri, 14 Oct 2011 13:12:12 +0800
ChenTiantian <[log in to unmask]> wrote:
> Hi there,
> I am processing a dataset which has bad ice rings (as you
> can see in the
> attach png file).
> I tried both XDS and imosflm, and got similar results, it
> seems that adding
> " EXCLUDE_RESOLUTION_RANGE" cannot get rid of the effects
> of the ice rings.
> the following is part of the CORRECT.LP which is the
> second attached file,
> you can find more details there.
>
> 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
>
> 4.24 37152 5537 5545 99.9%
> 46.9% 52.7%
> 37150 2.48 50.8% 19.4% -28% 0.513 5136
> 3.01 55344 9002 9840 91.5%
> 62.7% 65.1%
> 55116 1.76 68.3% 48.1% -28% 0.520 7760
> 2.46 84636 12699 12703 100.0%
> 67.4% 84.7%
> 84634 1.55 73.0% 54.2% -19% 0.513 12104
> 2.13 97910 14743 14987 98.4%
> 254.5% 199.3%
> 97908 0.16 276.2% 4899.9% -23% 0.473 14037
> 1.90 110260 16846 16940 99.4%
> 299.2% 303.3%
> 110245 0.06 325.0% -99.9% -17% 0.422 15995
> 1.74 118354 18629 18744 99.4%
> 1062.0% 1043.6%
> 118317 -0.20 1156.4% -99.9% -13% 0.380 17414
> 1.61 122958 20193 20331 99.3%
> 967.5% 1571.1%
> 122868 0.10 1059.7% 987.3% -2% 0.402 18348
> 1.51 125075 21554 21794 98.9%
> 838.9% 1355.1%
> 124933 0.08 922.6% 1116.9% -1% 0.402 18977
> 1.42 72057 17042 23233 73.4%
> 640.8% 775.3%
> 70391 0.08 732.5% 826.7% -8% 0.425 10003
> total 823746 136245 144117 94.5%
> 166.4% 166.7%
> 821562 0.40 181.1% 296.7% -15% 0.435 119774
>
> Note that I/SIGMA of each resolution shell is <2.5, so
> how should I do to
> process the dataset properly? Any suggestion about this
> super ice rings?
> Thanks!
>
> Tiantian
>
> --
> Shanghai Institute of Materia Medica, Chinese Academy of
> Sciences
> Address: Room 101, 646 Songtao Road, Zhangjiang Hi-Tech
> Park,
> Shanghai, 201203
Dr Stefan Gerhardt
Albert-Ludwigs-Universität Freiburg
Inst.f.Org.Chem.u.Biochem
Albertstrasse 21
79104 Freiburg
Tel. +49 761 2035970
Fax. +49 761 2036161
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