[phenixbb] ncs

Maia Cherney chern at ualberta.ca
Mon May 4 18:48:24 PDT 2009


Hi Pavel,
The resolution is 2.15 A. The NCS was always on during the refinement 
until we got low R factors (19.2% and 21.2%). Then the NCS was turned 
off for the final refinement and the R factors increased, which is 
strange as they should be going down when you apply less restraints. 
There are five restraint groups in the asym. unit.

Maia



Pavel Afonine wrote:
> Hi Maia,
>
> - I'm wondering why this puzzles you?
>
> - The gap Rfree-Rwork seems suspiciously small, although I can't tell 
> without knowing the resolution.
>
> - Overall, better R-factors (Rwork, Rfree and Rfree-Rwork) mean that 
> among many possible refinement strategies you have chosen the one that 
> is better than the others.
>
> What is the resolution?
> What are the R-factor  before using NCS?
> What will be the R-factors after you turn NCS back off?
>
> Pavel.
>
>
> On 5/4/09 12:27 PM, Maia Cherney wrote:
>   
>> Hi everybody,
>> I am wondering why my final structure refined with NCS=True has lower  R 
>> factors (19.2% and 21.2%) than without NCS by approximately 1.5%.
>>
>> Leo
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