Hi there,
"acceptable" deviations from ideal geometry depends on the resolution of
the data set. There are several papers dealing with this, including the
paper describing the tool used in Phenix.
I couldn't find the resolution of the data set used during refinement in
your mail so it is difficult to compare the data given to that expected
for a well refined structure at that resolution.
Fred.
PS the figures shown do not seem to be totally unreasonable. The r.m.s.
deviations concerning the angles could be improved though IMHO - again
not knowing the resolution of the data set
On 02/10/12 23:49, Faisal Tarique wrote:
Dear all
i request you to please answer my basic query about the ideal
acceptable rmsbond length obtained during refmac refinement..is the
data acceptable in mine case which is as follows..
Ncyc Rfact Rfree FOM -LL -LLfree rmsBOND
zBOND rmsANGL zANGL rmsCHIRAL $$
$$
0 0.2090 0.2079 0.875 226315. 11985.5 0.0278
1.389 2.718 1.261 0.198
1 0.2064 0.2284 0.850 226313. 12201.1 0.0285
1.427 2.733 1.271 0.204
2 0.2076 0.2373 0.837 226944. 12289.9 0.0248
1.242 2.598 1.200 0.187
3 0.2092 0.2429 0.828 227495. 12341.7 0.0222
1.107 2.458 1.128 0.173
4 0.2100 0.2468 0.822 227753. 12372.4 0.0211
1.053 2.377 1.086 0.166
5 0.2104 0.2500 0.818 227942. 12395.7 0.0204
1.021 2.326 1.061 0.161
6 0.2108 0.2522 0.814 228075. 12411.5 0.0200
0.999 2.289 1.042 0.158
7 0.2111 0.2537 0.812 228162. 12421.8 0.0197
0.984 2.265 1.030 0.156
8 0.2113 0.2550 0.810 228228. 12430.5 0.0194
0.971 2.243 1.020 0.154
9 0.2114 0.2559 0.809 228300. 12436.1 0.0192
0.962 2.228 1.012 0.153
10 0.2116 0.2568 0.808 228348. 12441.7 0.0191
0.957 2.218 1.008 0.152
11 0.2118 0.2574 0.807 228394. 12446.2 0.0190
0.951 2.210 1.004 0.151
12 0.2119 0.2581 0.806 228421. 12449.6 0.0189
0.948 2.203 1.001 0.151
13 0.2119 0.2585 0.805 228440. 12452.7 0.0189
0.944 2.198 0.998 0.150
14 0.2120 0.2590 0.805 228461. 12455.0 0.0188
0.941 2.194 0.996 0.150
15 0.2121 0.2593 0.804 228480. 12456.9 0.0188
0.939 2.190 0.995 0.150
--
Regards
Faisal
School of Life Sciences
JNU
--
Fred. Vellieux (B.Sc., Ph.D., hdr)
IBS / ELMA
41 rue Jules Horowitz
F-38027 Grenoble Cedex 01
Tel: +33 438789605
Fax: +33 438785494
