or Pointless
On 9 Apr 2009, at 18:09, James Holton wrote:
> 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:
>>
>>
>> -------------------------------------------------------------------------------------------------------------------------------------
>> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
>> <html> <!-- CCP4 HTML LOGFILE -->
>> <hr>
>> <!--SUMMARY_END--></FONT></B>
>> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
>> <pre>
>> ###############################################################
>> ###############################################################
>> ###############################################################
>> ### 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 </pre>
>> </html>
>> <!--SUMMARY_END--></FONT></B>
>> ------------------------------------------------------------------------------------------------------------------------------
>>
>> 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: [log in to unmask]
>> alternative email: [log in to unmask]
>> web page:
>>
>>
>>
>>
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