There was a bug in Pointless for XDS reading due to my
misunderstanding of the STARTING_FRAME value, which is fixed in
version 1.2.13, available from
ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/pointless-1.2.13.linux (eg)
Otherwise if you send me the file I'll investigate
Phil
On 20 Feb 2008, at 09:39, Sabine Schneider wrote:
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
