Dear Georg,
Since you collected your data on a Bruker machine and integrated them
with SAINT you should simply scale the .raw files with the Bruker
program SADABS and then read them into into XPREP. This can scale the
two datasets together and produce either merged or unmerged but scaled
data. The current version calculates the various correlation
coefficients as a function of resolution and can display them
graphically. Since you have two separate datasets, you should also
calculate the CC between them. XPREP can also prepare the files for
experimental phasing with shelxc/d/e. If you need further help you may
contact me directly.
Best wishes, George
On 01/05/2015 06:07 PM, Georg Mlynek wrote:
Dear all, I have collected 2 datasets (space group P1, resolution 1.4) on a
bruker machine using Proteum2 v2014.9-0 software. I integrated both datasets
with SAINT and would like to continue with Pointless - SCALA - Truncate to
finally get*scaled but unmerged data* to be able to calculate CC*, CCanom,
.... .
Pointless should be able to read .raw data (documentation)
andhttp://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Bruker_data.
However it fails with the error message
Release Date: 6th January 2014
******************************************************
* *
* POINTLESS *
* 1.8.17 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename:
/home/georg/ccp4/ccp4-6.4.0/lib/data/syminfo.lib
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: /home/georg/ccp4/ccp4-6.4.0/bin/pointless
has failed with error message
pointless: /home/marcin/series-64-dt/checkout/pointless/sca_unmerge.cpp:1201:
std::vector SCAIO::SaintRun::MakeBatch(const float&): Assertion `BHeader.num>
0' failed.
***************************************************************************
#CCP4I TERMINATION STATUS 0 "pointless:
/home/marcin/series-64-dt/checkout/pointless/sca_unmerge.cpp:1201: std::vector
SCAIO::SaintRun::MakeBatch(const float&): Assertion `BHeader.num> 0' failed."
#CCP4I TERMINATION TIME 26 Dec 2014 23:15:29
#CCP4I MESSAGE Task failed
The "strange" thing is that it works with an insulin dataset (using Input
reflection filetyp XDS) and that in the Input reflection filetyp one can just choose MTZ,
XDS or scalepack, and not SAINT (raw).
I would be grateful if somebody could point me in the direction where the
problem is or show me an alternative route.
Best regards Georg.
--
Mlynek Georg
University of Vienna
Department of Computational and Structural Biology Max F. Perutz Laboratories
Campus Vienna Biocenter 5 level -2
1030 Vienna Austria
e-mail:[email protected]
mobil: +43 660 42 195 07
office: +43-1-4277-52263
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
