Re: [ccp4bb] MTZ format conversion

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CCP4bb <-- 2007 <-- March 2007 <-- 19 March 2007

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Subject: Re: refmac refinement and multiple conformations
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-19

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From: Tobias Walther twalther {- at -} BIOCHEM {- dot -} MPG {- dot -} DE
Date: 2007-03-19

Subject: Re: MTZ format conversion
From: Kevin Cowtan cowtan {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-19

When retrieving F/I/sigF data from an anomalous file, a group of F+/F-
(or I+/I- or sigF+/sigF-) is constructed.

For any reflection for which mapping into the CCP4 reciprocal ASU does
not require an inversion, the F is copied into F+. If an inversion is
required, it is copied into F-.

Therefore it correctly handles files in arbitrary order and arbitrary
location in reciprocal space. It handles cases where both, one or
neither reflection are present. The opposites can even be different
symmetry equivalents.

sigIs on anomalous Is currently get the wrong column type, but that is a
trivial cad job to fix. I'll code it properly when I have time.

Eleanor Dodson wrote:
> How do you solve the anomalous data Q - this might be useful for SHELX
> too - the reflections do not have to follow each other, or I believe
> even by hkl and -h -k -l; they can be a symmetry equivalent..
> E
>
>
> Kevin Cowtan wrote:
>
>> Here's an updated version of cns2mtz. The new version automatically
>> merges anomalous data, generates a full set of CCP4-style free sets
>> from the CNS test column, completes the data (unless you tell it not
>> to), and can take the cell and spacegroup information from a pdb file
>> as well as from the command line.
>>
>> It converts every file I have automatically, but I haven't tested the
>> output extensively. More testing would be good. Mail me with any
>> problems.
>>
>> x86 Linux binary available from here:
>> http://www.ysbl.york.ac.uk/~cowtan/cns2mtz/cns2mtz.html
>>
>>
>
>
>

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CCP4bb <-- 2007 <-- March 2007 <-- 19 March 2007

Previous message:
Subject: Re: refmac refinement and multiple conformations
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-19

Next message:
Subject: Job at the Max Planck for Biochemistry, Munich
From: Tobias Walther twalther {- at -} BIOCHEM {- dot -} MPG {- dot -} DE
Date: 2007-03-19