Don't use CAD. Use REBATCH.
-James Holton
MAD Scientist
James Foadi wrote:
Dear all,
(apologies for those being tired of similar questions...)
I have tried using CAD on an "unscaled" MTZ from Mosflm.
All I wanted to do was to change crystal name, dataset name and project name.
This is what I got:
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<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
###############################################################
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### CCP4 6.1: CAD version 6.1 : 20/01/09##
###############################################################
User: unknown Run date: 9/ 4/2009 Run time: 16:20:40
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
760-763.
as well as any specific reference in the program write-up.
<!--SUMMARY_END--></FONT></B>
Data line--- TITLE Changing crystal, dataset and project names
Data line--- LABIN FILE_NUMBER 1 ALL
Data line--- DPNAME FILE_NUMBER 1 New New NONISO
Data line--- DRENAME FILE_NUMBER 1 New New Insulin_01 Dataset_01
Data line--- END
No CTYP lines input for file: 1
Indices output even if all data items flagged "missing"
Warning, NOT all LABOUT data lines given
OPENED INPUT MTZ FILE
Logical Name: HKLIN1 Filename: exp_01/in1_MS_1_001.mtz
* Title:
Untitled
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 New
New
New
81.6000 81.6000 33.6000 90.0000 90.0000 120.0000
0.92000
* Number of Columns = 18
* Number of Reflections = 40898
* Missing value set to NaN in input mtz file
* Number of Batches = 100
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
FLAG BGPKRATIOS
* Column Types :
H H H Y B J Q J Q R R R R R R I I R
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
81.6000 81.6000 33.6000 90.0000 90.0000 120.0000
* Resolution Range :
0.00109 0.32315 ( 30.345 - 1.759 A )
* Sort Order :
0 0 0 0 0
* Space group = 'H3' (number 146)
File 1 is a multi-record MTZ file.
Inputting a multi-record file to CAD is an unmitigated disaster!
Please use MTZUTILS.
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
CAD: Input file is unmerged MTZ file.
CAD: Input file is unmerged MTZ file.
Times: User: 0.1s System: 0.0s Elapsed: 0:00
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So it would appear that CAD is no good for this sort of files. What should I
use, then?
I have tried looking into mtzutils, but I don't see how to do it.
Anyone for help?
J
Dr James Foadi PhD
Membrane Protein Laboratory
Diamond Light Source Ltd.
Diamond House
Harwell Science and Innovation Campus
Didcot
Oxfordshire
OX11 0DE
United Kingdom
office email: james.fo...@diamond.ac.uk
alternative email: j.fo...@imperial.ac.uk
web page:
