Dear Eleanor,
Many thanks for you comments.
I have run aimless/pointless with those data sets having unit cell (134/67, 134/67, 183, 90, 90 120) previously integrated with P31 2 1.
Previously, I forced aimless to not determine laue group, to keep the original SG, and now I let aimless determine the SG.
Both aimless and pointless re-indexed both data sets to the P63 2 2 for both data sets.
Based on the matthews analysis, it seems impossible to put molecule in to small cell (67. 67, 183, 90, 90, 120), and truncate analysis for this large cell indicates both tNCS and twinning. I am confused..how to interpret my data sets. Does it have both tNCS and twinning?
For curiosity, I have ran the Phaser by turning on/off the tNCS with larger cell (134, 134, 180, 90, 90, 120), and only the phaser 'without tNCS' gave me the solution, but still it did not give me the 2 molecules/ASU which should be, and just 1mol/ASU.
Again for curiosity, I ran Refmac but results were like below.
-> Refmac without twin: 0.51/0.56 (work/free)
-> Refmac with twin: 0.52/0.59
I am also attached the log file of pointless for both cells.
Going back to the previous post, I am very open to accept that my C2 refinement is wrong, happy to learn. But, based on L-test, H-test and dropping R-values and model with density, I guess this is quite convincing but as you commented maybe I am misleading. Please let me know if you have more comments.
Best wishes,
Donghyuk
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