[phenixbb] real-space refinement

[Pavel Afonine]

Hi Oliver,

can you send me the files off list so I can reproduce the problem?

Thanks,
Pavel

On 11/6/13 9:15 AM, "Weiergräber, Oliver H." wrote:
> Well, I am dealing with a case (2.0 A data) in which overall refinement goes well (R/Rfree about 0.20/0.23), but the fit of side chains to electron density appears to be a little bit worse than it could be (many instances of atoms which appear a bit off the density centroid, easily corrected by RSR in Coot, for instance). Moreover, I found that the current phenix version gives me an Rfree about 1.5 % higher than an older version (dev-1343) did, with exactly the same input, and I suspect the reason may be the missing RSR component.
>
> Regards,
> Oliver
>
>
> ================================================
>    PD Dr. Oliver H. Weiergräber
>    Institute of Complex Systems
>    ICS-6: Structural Biochemistry
>    Tel.: +49 2461 61-2028
>    Fax: +49 2461 61-9540
> ================================================
>
>
>
> ________________________________________
> From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Pavel Afonine [pafonine at lbl.gov]
> Sent: Wednesday, November 06, 2013 5:28 PM
> To: phenixbb at phenix-online.org
> Subject: Re: [phenixbb] real-space refinement
>
> Hi Oliver,
>
>> beginning with phenix 1.8.3, the individual_sites_real_space option will not run globally if, e.g., R < 0.25.
>> Is there a way to force the original behaviour?
>
> no. What's the reason to do this?
>
> Pavel
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