Re: [ccp4bb] model refinement (corrections, apologies!)

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

Previous message:
Subject: Re: model refinement (corrections, apologies!)
From: atul kumar atulsingh21985 {- at -} GMAIL {- dot -} COM
Date: 2010-06-18

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Subject: Re: model refinement (corrections, apologies!)
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-06-18

Subject: Re: model refinement (corrections, apologies!)
From: Flip Hoedemaeker flip {- at -} FORMULATRIX {- dot -} COM
Date: 2010-06-18

Hi Atul,

With an I/sig of 2.3 and 99.9% completeness in the highest resolution
shell you could have collected to an even higher resolution it would
seem.... That might help in modeling the solvent molecules. Do you have
more crystals?

Flip

atul kumar wrote:
> Dear all
>
> Thanks for your replies. And thanks to all those who noticed that I had
> posted wrong unit cell dimensions for P3221 (which I picked from the
> header of the template pdb).
>
> My space group is P3221 (unit cell 54.8 54.8 100.1 90 90 120).
>
> Data quality appears fine. I/sigI=4.9; Rmerge=0.088; Completeness=99.9
> (outershell values are: 2.3; 0.333; 99.9 respectively)
>
> As mentioned above, I solved the structure by molecular replacement and
> there appears to be no twinning. There are no major unmodelled
> densities. A couple of small blobs are present, which I think may be
> glycerol or some other molecule from my crystallization buffer but I
> still need to model these. Other than that, there are no major issues.
> I was just wondering if the present R-factor values seem alright for a
> 1.9 ang data, which many of you have suggested it does?
>
> Thanks again. Any other suggestions/comments are still welcome.
>
> Atul
>
>
> On Fri, Jun 18, 2010 at 7:39 AM, atul kumar
> > wrote:
>
> Dear all
> I am trying to solve structure of data set at 1.9 A,r merge 9.3,it
> belongs to space group P3221 unit cell 160.78 157.32 135.62 90.0
> 90.0 90.0,i has no NCS ,i did tls refinement as well but after water
> addition the r factor and r free is stucked at 22 and 25
> respectively.suggestions are requested for the same.
>
> regards
>
> Atul Kumar
>
>

CCP4bb navigation

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

Previous message:
Subject: Re: model refinement (corrections, apologies!)
From: atul kumar atulsingh21985 {- at -} GMAIL {- dot -} COM
Date: 2010-06-18

Next message:
Subject: Re: model refinement (corrections, apologies!)
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-06-18