Re: [ccp4bb] [Fwd: [ccp4]: iso - anisotropic B factor refinement on Refmac5]

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Subject: [Fwd: [ccp4]: iso - anisotropic B factor refinement on Refmac5]
From: Ronan Keegan r {- dot -} m {- dot -} keegan {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-12-06

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Subject: Re: Unidentified ligand (electron density) found at active site
From: Ronaldo Alves Pinto Nagem nagem {- at -} ICB {- dot -} UFMG {- dot -} BR
Date: 2007-12-06

Subject: Re: [Fwd: [ccp4]: iso - anisotropic B factor refinement on Refmac5]
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-12-06

This result means that you need to use TLS refinement and it may
improve your statistics considerable.

Garib

On 6 Dec 2007, at 11:27, Ronan Keegan wrote:

>
>
> From: Rafael Couñago
> Date: 6 December 2007 04:58:51 GMT
> To:
> Subject: [ccp4]: iso - anisotropic B factor refinement on Refmac5
>
>
> Hi,
>
> I had a very curious result when doing a round of isotropic B
> factor refinement on Refmac5.
>
> After iso B my R is 19.2 and Rf 24.3. My resolution is 1.95, what
> does not justify anisotropic b-factor refinement. However I did it
> by mistake and it dropped my R to 17.8 and Rf to 23.5. More
> curiously, I next did a B iso refinement round and my R dropped to
> 16.1 and Rf to 21.8!
> Would you have any insights why my second round of iso B refinement
> dropped my Rs considerably after the aniso B refinement?
>
> Thank you very much,
>
> Rafael.
>
>
>

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Next message:
Subject: Re: Unidentified ligand (electron density) found at active site
From: Ronaldo Alves Pinto Nagem nagem {- at -} ICB {- dot -} UFMG {- dot -} BR
Date: 2007-12-06