Hi all,
I have just installed the new CCP4I package for Windows, and refined a
structure I was working on using an older version (CCP4I 6.0.2), and the
refinement statistics are significantly worse when using the same input files.
Under Refmac 5.2 the details were:
$$
Ncyc Rfact Rfree FOM LLG rmsBOND rmsANGLE rmsCHIRAL $$
$$
0 0.150 0.189 0.886 481182.9 0.011 1.208 0.147
1 0.147 0.188 0.887 480211.9 0.010 1.170 0.147
2 0.147 0.188 0.887 480049.6 0.010 1.152 0.147
3 0.147 0.188 0.887 479927.9 0.010 1.147 0.147
4 0.147 0.188 0.887 479847.2 0.010 1.144 0.147
5 0.147 0.188 0.887 479805.5 0.010 1.143 0.148
$$
Where Refmac 5.5 gives:
$$
Ncyc Rfact Rfree FOM -LL -LLfree rmsBOND zBOND rmsANGL
zANGL rmsCHIRAL $$
$$
0 0.1738 0.2163 0.874 465814. 25317.2 0.0106 0.439 1.208
0.519 0.147
1 0.1723 0.2158 0.875 465007. 25296.4 0.0102 0.410 1.178
0.510 0.147
2 0.1716 0.2155 0.875 464584. 25285.4 0.0102 0.403 1.158
0.506 0.147
3 0.1711 0.2155 0.875 464297. 25278.2 0.0101 0.401 1.145
0.503 0.146
4 0.1708 0.2155 0.875 464090. 25271.8 0.0101 0.399 1.137
0.501 0.146
5 0.1706 0.2155 0.876 463961. 25269.1 0.0101 0.398 1.131
0.500 0.146
$$
I have been through the header of both files to check that all of the settings
are the same. One thing I did notice is that the Estimated number of
reflections is now 111528, where Refmac 5.2 had this value at 101968. I don't
know whether this is relevant to the problem I'm seeing, but it does seem
suspicious. The new Refmac has also apparently read one more reflection than
the old (84317 vs 84316).
Has anyone else seen this problem, and is there anything I can do to fix it (I
was liking my old statistics!)?
Thanks in advance,
Sean
