Hello CCP4 community, I am stumped and would love some help. I have a molecular replacement solution that has Rfree stuck around 40% while Rwork is aorund 30%. The model is actually the same enzyme with a similar inhibitor bound. Relevant information is below.
-Yarrow I have solved a structure in a P21 spacegroup: 51.53 88.91 89.65, beta = 97.1. Processing stats (XDS) are very good with low Rmerge (~5% overall) and good completeness. I don't think twinning is an option with these unit cell dimensions. My data was highly aniosotropic. I ran the data through the UCLA anisotropic server to scale in the B- direction ( http://services.mbi.ucla.edu/anisoscale/) I get a small (a little over 5) patterson peak suggesting there is not much t-NCS to worry about. However, the output structure does have 2 fold symmetry (see below) and as Dale Tronrud pointed out, there is always tNCS in a P21 space group with two monomers related by a 2-fold axis. I calculated the translation to be unit cell fractions of 0.36 0.35, 0.32. rota_matrix -0.9860 -0.1636 -0.0309 rota_matrix -0.1659 0.9511 0.2605 rota_matrix -0.0132 0.2620 -0.9650 tran_orth 34.3310 -24.0033 107.0457 center_orth 15.7607 7.2426 77.7512 *Phaser stats:* * SOLU SET RFZ=20.3 TFZ=19.5 PAK=0 LLG=1314 RF++ TFZ=63.8 PAK=0 LLG=4745 LLG=4947*
