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

Previous message:
Subject: Re: Question about the covalent Link between PLP & Lysine
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2009-10-09

Next message:
Subject: Re: temperature factors, mosaicity and wilson plot
From: Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM Herman {- dot -} Schreuder {- at -} SANOFI-AVENTIS {- dot -} COM
Date: 2009-10-09

Subject:
From: Gerard Bricogne gb10 {- at -} GLOBALPHASING {- dot -} COM
Date: 2009-10-09

Dear Fred,

I think that, leaving NCS apart, you are forgetting the stereochemical
restraints on bonds and angles, which would result in lowering the number of
free parameters in the refinement to well below 20452 ... . This is an old
topic, that has been covered many times and even rather recently in this BB.

With best wishes,

Gerard.

--
On Fri, Oct 09, 2009 at 10:43:08AM +0200, Vellieux Frederic wrote:
> v_kukshal@cdri.res.in wrote:
>> number of atoms are 5113
>> and there are 2 chains
> Now, you have 20215 reflections used as a target to refine against (I
> assume this number does not include the Rfree reflections). You have 5113
> atoms to refine, and you refine X Y Z B-iso (4 parameters per atoms). 5113
> * 4 = 20452. Not counting the overall scale and temperature factor. Thus
> you do not have enough reflections (20215). But you have NCS. I don't think
> REFMAC can handle yet NCS (help me there Garib). CNS or Phoenix (sorry, I'm
> not American so I don't write Phenix) can handle NCS. Either as a
> constraint or as a restraint. At 3.0 Angstroem, I think you should try
> first the restraint, it should be sufficient. If you need help with
> Phoenix, you can contact Pavel Afonine, for CNS Axel Bruenger has a set of
> input template files (even in html format, to be filled using a web
> browser).
>
> Normally if you do as I suggest this should all work.
>
> HTH,
>
> Fred.

> begin:vcard
> fn:Fred. Vellieux (Ph.D)
> n:Vellieux (Ph.D);Fred.
> email;internet:Frederic.Vellieux@ibs.fr
> tel;work:+33 438789605
> version:2.1
> end:vcard
>

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CCP4bb navigation

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

Previous message:
Subject: Re: Question about the covalent Link between PLP & Lysine
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2009-10-09