Hello,
the crystal is certainly twinned. Not sure that this explains
completely the R-factor. Check https://www.ccp4.ac.uk/html/twinning.html.
Check the packing. Maybe you miss a molecule.
Are other spacegroups giving MR solutions ? The assignment of the spacegroup may still be wrong. Have a look at the systematic absences, whether the information is really sound.
Best wishes
Wim
Dear all,
I am trying to solve an x-ray structure of a protein for which the structure is not available. I have performed data reduction using XDS followed by Aimless (output file attached herewith). Molecular replacement was performed using Phaser MR (CCP4i) with modelled structure followed by rigid body and restrained refinement. In coot, the electron density is fitting well with the structure, however, I am not able to reduce the R-work and R-free beyond 0.43 and 0.46 respectively.
I have also tried the same with Phenix, but the R-work and R-free were almost the same as obtained from ccp4i.
Any suggestion to reduce R-work and R-free will be greatly appreciated.
Thanks!
Regards,Mudassar Ali KhanGraduate studentKS-101, Varma Lab
Advanced Centre for Treatment Education and Research in Cancer (ACTREC)Navi-Mumbai, India
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Wim Burmeister
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