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[ccp4bb] xds to mtz using pointless
 

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CCP4bb <-- 2008 <-- February 2008 <-- 20 February 2008
Previous message:
Subject: postdoc position
From: Song Hai Wei haiwei {- at -} IMCB {- dot -} A-STAR {- dot -} EDU {- dot -} SG
Date: 2008-02-19 		Next message:
Subject: Re: xds to mtz using pointless
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2008-02-20


Subject: xds to mtz using pointless
From: Sabine Schneider sabine {- dot -} schneider {- at -} CUP {- dot -} UNI-MUENCHEN {- dot -} DE
Date: 2008-02-20
Hi everyone,

I have a fine sliced dataset consisting of 720 frames (0.25dg / frame).
I processed them with Xds and used Pointless to convert it to mtz for
putting it in Scala. Spacegroup is P212121 and the resolution ~3.2.
After ~200 frames the Rmerge goes up crazy and after 560 it is OK again.
Therefore I am trying to process the the data in 3 wedges (1-199,
200-560, 561-720) in XDS and see how they scale independently and when I
sort and scale them together with Sortmtz and Scala. When converting the
.hkl file to mtz with pointless there is no problem with wedge 1-199.
But for the other two wedges I am getting a Segmentation fault in
Pointless (example see below). Or for wedge frame 200-560 I also only
got an mtz file with batches 200 - 360. CORRECT.LP for all three wedges
looks OK (at least to me)?
Anyone an idea what I am missing?

Thanks for you help!

Sabine

Matrix to transform XDS axis system to CCP4 frame:

0.00796, -0.006359, 0.9999


-0.001536, -1, -0.006347


1, -0.001485, -0.00797


Matrix to transform XDS detector coordinates to CCP4 frame:

0.00796, -0.006359, 0.9999


-0.001536, -1, -0.006347


1, -0.001485, -0.00797


Rotation axis in CCP4 frame: ( 0.000 0.000 1.000)

Incident beam in CCP4 frame: ( 1.000 -0.000 -0.002)


Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename:
/usr/local/share/CCP4/ccp4-6.0.2/lib/data/syminfo.lib


85329 observations accepted
Resolution range 49.140 3.016
6107 accepted incomplete observations with PART < 0.98, minimum 0.75
1214 observations flagged as MISFITS in XDS, kept here

Reconstructing orientation matrix [U] from 199 observations

Orientation matrix [U]:

0.5847, 0.1184, 0.8026


-0.4283, -0.7951, 0.4294


0.689, -0.5948, -0.4142

Determinant = 1.000
Segmentation fault

CCP4bb navigation

CCP4bb <-- 2008 <-- February 2008 <-- 20 February 2008
Previous message:
Subject: postdoc position
From: Song Hai Wei haiwei {- at -} IMCB {- dot -} A-STAR {- dot -} EDU {- dot -} SG
Date: 2008-02-19 		Next message:
Subject: Re: xds to mtz using pointless
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2008-02-20


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