Re: [ccp4bb] twin fraction varies between crystals?

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: twin fraction varies between crystals?
From: Mark Mayer mayerm {- at -} MAIL {- dot -} NIH {- dot -} GOV
Date: 2007-04-17

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Subject: Re: twin fraction varies between crystals?
From: Christopher Colbert Christopher {- dot -} Colbert {- at -} UTSOUTHWESTERN {- dot -} EDU
Date: 2007-04-17

Subject: Re: twin fraction varies between crystals?
From: Peter Zwart PHZwart {- at -} LBL {- dot -} GOV
Date: 2007-04-17

Hi Mark,

Estimating twin fractions is best done on the basis of refining it with
a model. This can be done with phenix.refine or other programs like
shelx or CNS.

The ML estimate ofd the twin fraction relies on the correctness of the
sigmas. The 0.02 is actually the lower limit the ML procedure will
produce, I should fix that/be more clear when reporting the results I guess.

The fact that the twin fractions vary this much is not surprising I
think. I guess this depends on the type of twinning (contact vs
penetration), although I am not sure about this.

Peter

Mark Mayer wrote:
> For cases where people have had merohedral twinning, did the twin fraction vary substantially
> between individual crystals grown under indentical conditions? I have no prior experience with
> merohedral twinning, and was surprised to see that the twin fraction varied substantially as detailed
> below, and that by screening we were able to get untwinned xtals.
>
> The project started with a weak home data set for which the twin fraction was 0.478, and which
> scaled in both H3 and H32. We just came back from APS with data sets from another three crystals,
> for which the ML twin fraction, estimated using phenix.xtriage with scalepack merged intensities as
> input, varied from 0.335, 0.219 and 0.02. The latter is refining very nicely, in H3 and will not scale in
> H32.
>
> Thanks - Mark

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: twin fraction varies between crystals?
From: Mark Mayer mayerm {- at -} MAIL {- dot -} NIH {- dot -} GOV
Date: 2007-04-17

Next message:
Subject: Re: twin fraction varies between crystals?
From: Christopher Colbert Christopher {- dot -} Colbert {- at -} UTSOUTHWESTERN {- dot -} EDU
Date: 2007-04-17