Re: [ccp4bb] combine incomplete data sets

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CCP4bb <-- 2008 <-- January 2008 <-- 17 January 2008

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From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2008-01-17

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Subject: Re: combine incomplete data sets
From: Kay Diederichs Kay {- dot -} Diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-01-17

Subject: Re: combine incomplete data sets
From: "Meyer, Peter" pameyer {- at -} MCW {- dot -} EDU
Date: 2008-01-17

Doubtlessly I'm confused, but my understanding was that alternative origins would only be an issue once a dataset was phased (so that wouldn't cause problem during integrating/scaling). I'd thought that using a consistent unit cell during indexing and scaling was a separate issue.

Any chance you could clear up what I'm missing?

Thanks,

Pete

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This is what I would do in your position.

1) Integrate everything in MOSFLM
2) Enforce consistent indexing using POINTLESS (unless I am mistaken, there
are alternative origin(s) in p321)
http://www.ccp4.ac.uk/dist/html/alternate_origins.html
ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/pointless.html
3) Bundle ALL integrated datasets into one .mtz file (being such to make
sure all the batch number do not conflict)(POINTLESS may do this for you
now)
4) Push through SCALA/Truncate in one giant run - selecting your 'best'
dataset as a reference.

Scala should use all the reflections you give it, not just the overlapping
ones

The rejection of redundant reflections should only really be done if you
have a very good reason - redundancy (hopefully) adds to the quality of your
data

Scala/Truncate will give you masses of stats for individual datasets, and
how well they scale together.

At the end you should get a single .mtz file containing all your reflections
scaled together and converted to Fs.

Hope this helps,

David

--
============================
David C. Briggs PhD
Father & Crystallographer
http://www.dbriggs.talktalk.net
AIM ID: dbassophile
============================

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CCP4bb <-- 2008 <-- January 2008 <-- 17 January 2008

Previous message:
Subject: Re: Coot for Fedora Core 8?
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2008-01-17

Next message:
Subject: Re: combine incomplete data sets
From: Kay Diederichs Kay {- dot -} Diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-01-17