Dear all
i have two basic queries
1> while refining my structure (of resolution 2.2A) i face problem with the
gap in R & Rfree which is around 8. The mosaicity of my data is 1.8. is
this difference is due to large mosaicity or twinning though for twinning i
got nothing when i checked with Xtriage..
Ncyc Rfact Rfree FOM -LL -LLfree rmsBOND zBOND
rmsANGL zANGL rmsCHIRAL $$
$$
0 0.2280 0.2488 0.827 75366. 4001.1 0.0318 1.602
2.061 0.978 0.192
1 0.2023 0.2493 0.828 73747. 3981.8 0.0193 0.966
2.020 0.947 0.136
2 0.1928 0.2506 0.827 73291. 3983.6 0.0183 0.914
2.028 0.952 0.132
3 0.1886 0.2509 0.826 73116. 3986.7 0.0178 0.889
2.021 0.950 0.131
4 0.1860 0.2515 0.824 73050. 3990.8 0.0175 0.872
2.015 0.948 0.131
5 0.1847 0.2524 0.822 73036. 3995.1 0.0172 0.856
2.005 0.944 0.131
6 0.1838 0.2530 0.821 73034. 3998.9 0.0169 0.842
1.993 0.938 0.131
7 0.1832 0.2545 0.819 73046. 4002.6 0.0167 0.832
1.983 0.935 0.130
8 0.1828 0.2553 0.818 73054. 4005.4 0.0165 0.822
1.973 0.931 0.130
9 0.1825 0.2567 0.816 73070. 4008.3 0.0163 0.815
1.964 0.927 0.130
10 0.1824 0.2578 0.815 73085. 4010.8 0.0162 0.807
1.955 0.922 0.130
2> what is the best way to add water during structure solution ?? is it
better to do it automatically during refinement in refmac or arpwarp
solvent is a better option ??
--
Regards
Faisal
School of Life Sciences
JNU
