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
