make sure that you are using the original observation (Fobs and
corresponding sigmas) not that produced by density modification (e.g.
solve resolve) programs.
Garib
On 28 Mar 2008, at 10:43, stefano ricagno wrote:
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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