Re: [ccp4bb] xds to mtz using pointless

[Kay Diederichs]

Sabine,

versions of pointless before 1.2.13 have a problem with XDS_ASCII.HKL. Phil fixed this in 1.2.13, which can be obtained from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/

Why don't you use XDSCONV to go to MTZ format? (and XSCALE for merging)

best,

Kay

Sabine Schneider schrieb:

Hi everyone,


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:



  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

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)? Logical Name: SYMINFO Filename: /usr/local/share/CCP4/ccp4-6.0.2/lib/data/syminfo.lib

--
Kay Diederichs                http://strucbio.biologie.uni-konstanz.de
email: [EMAIL PROTECTED]    Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz

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