Re: [ccp4bb] Mosflm P21 integrating issues

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CCP4bb <-- 2008 <-- February 2008 <-- 19 February 2008

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From: Steven Muchmore swmuchmore {- at -} YAHOO {- dot -} COM
Date: 2008-02-19

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Subject: Re: Mosflm P21 integrating issues
From: Roger Rowlett rrowlett {- at -} MAIL {- dot -} COLGATE {- dot -} EDU
Date: 2008-02-19

Andrew Dore wrote:
> Dear ccp4 comrades,
>
> I have a problem I hope someone can help with. I am attempting to
> index and integrate
> a number of datasets which will all index (with mosflm) and scale
> (with scala) in P21 with
> low penalty scores and low Rmerge respectively.
>
> However, when ipmosflm integrates, about 75% of the spots below 7
> angstroms are
> not predicted and even some spots to 4 angstroms are not predicted.
>
> Changing to higher or lower symmetry spacegroups does not help,
> increasing mosaicity
> helps to increase marginally the number of spots being integrated,
> but I don't think
> this is the problem. Xtriage etc. show the data is not twinned.
>
> Any help/ideas would be very welcome .....
>
> Cheers,
>
> Andy Dore
>
> The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP.
>
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>
Can you successfully optimize the unit cell parameters in the GUI in
three batches over a 45-90 degree range prior to full integration? If
this doesn't work well, you may have multiple lattices in your
diffraction data. This issue bit me with an otherwise really nice data
set. I could really only index a few frames at a time, and there were a
significant number of unpredicted spots due to the other lattices
present. Close inspection of the data, and failure to successfully
optimize unit cell parameters over a wide rotation range pointed out the
problem.

Cheers,

--
------------------------------------------------------------------------
Roger S. Rowlett
Professor
Colgate University Presidential Scholar
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346

tel: (315)-228-7245
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email: rrowlett@mail.colgate.edu

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CCP4bb <-- 2008 <-- February 2008 <-- 19 February 2008

Previous message:
Subject: TCL/TK and BLT distro for Mac Leopard
From: Steven Muchmore swmuchmore {- at -} YAHOO {- dot -} COM
Date: 2008-02-19

Next message:
Subject: Re: References for ligand flipping
From: Yong Y Wang WANG_YONG_Y {- at -} LILLY {- dot -} COM
Date: 2008-02-19