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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