Dear CCP4bb readers,
this is my problem:
I solved a structure by MR: the solution was easily found (molrep, phaser and
balbes found always the same one), density looked generally reasonable (however
in several places it was dubious) but R/Rfree were stuck at 42/47%.
Then I tried some density modifications, resolve worked spectacularly the
density became wonderful and several parts which were not in the model appeared.
So I finished to build the model and everything looked good.
The problem is now for a structure at 2.8 Å resolution I have R/Rfree of 8/9.5%
respectively, which is clearly too good. Checking refmac log file it looked to
me that refmac uses all the reflections in the .mtz file (that is as many
reflections as before the resolve run).
Ideas?
thanks
Stefano
ps this is my last refmac:
2 mol in the AU, no NCS used, weighting term 0.01, no tls.
Ncyc Rfact Rfree FOM -LL -LLfree rmsBOND zBOND rmsANGL
zANGL rmsCHIRAL $$
$$
0 0.0943 0.1051 0.937 102149. 5673.2 0.0070 0.298 1.202
0.546 0.077
1 0.0910 0.1024 0.940 101442. 5642.4 0.0058 0.252 1.091
0.481 0.073
2 0.0898 0.1019 0.940 101221. 5634.0 0.0055 0.238 1.061
0.461 0.072
3 0.0891 0.1016 0.941 101080. 5628.8 0.0052 0.226 1.045
0.451 0.072
4 0.0884 0.1011 0.942 100947. 5622.7 0.0050 0.217 1.033
0.445 0.071
5 0.0877 0.1006 0.942 100824. 5617.0 0.0049 0.211 1.024
0.440 0.071
6 0.0872 0.1001 0.943 100708. 5611.4 0.0047 0.205 1.016
0.436 0.070
7 0.0866 0.0997 0.943 100593. 5606.5 0.0047 0.202 1.008
0.432 0.070
8 0.0861 0.0992 0.944 100483. 5601.5 0.0046 0.199 1.002
0.429 0.069
9 0.0857 0.0989 0.944 100391. 5597.5 0.0045 0.196 0.996
0.426 0.069
10 0.0852 0.0985 0.944 100313. 5593.5 0.0045 0.193 0.990
0.423 0.068
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