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Dear ,
- - how complete is your model compared to the sequence expected in the
crystal? If it is not very complete, yet, your R-values might diverge
- - Your RMS BondAngle is pretty high. Set the matrix weight manually to a
lower number (0.1 or less) until the BondAngle is around 1.6
- - try arp/warp or any other autobuilding tool. If your data are fine,
they should produce a decent model.
Having said that you might also go back and check your data processing:
did you cut the resolution appropriately? Otherwise you may include a
lot a noise during refinement which will destabilise the refinement.
Tim
On 10/13/2011 01:14 PM, 王瑞 wrote:
> hello everyone:
>
> Excuse me, could anyone give me some suggestions? Afetr several cycles
> of refmac, it give me such a result:
> Initial Final
> R factor 0.2540 0.2531
> R free 0.3499 0.3500
> Rms BondLength 0.0151 0.0151
> Rms BondAngle 2.0266 2.0393
> Rms ChirVolume 0.1179 0.1188
> In fact, I have tried model building & continue refmac, but the R free is
> still above 0.34. The resolution is 43.728 to 2.088Å and space group is C
> 2 2 21 . What I should to do?
>
> Thanks
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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