Alison, Given: > There is a pseudo-translation with 55 % peak at a fractional > coordinate of 0.5, 0.5, 0.48.
I don't think you can be certain about: > Systematic absences along a and b axis were observed thus the > dataset was scaled in P21212 space group. Try testing all eight possible Ortho. sp. grps, and also be prepared to consider P2 or P21. The pseudo-centring you see in the self-Patterson would seem to be consistent w/ I222 (or very unlikely, I212121), or perhaps (C222 or C2221) with NCS? >From Berhnard's Matthews Coeff. calc. (http://www.ruppweb.org/Mattprob/): +----------------------------------------------------------------------- ------+ | N(mol) Prob(N) Prob(N) Vm Vs Mw | | for resolution overall A**3/Da % solvent Da | +----------------------------------------------------------------------- ------+ | 1 0.0021 0.0027 10.77 88.58 9900.00 | | 2 0.0033 0.0053 5.38 77.15 19800.00 | | 3 0.0662 0.0920 3.59 65.73 29700.00 | | 4 0.4170 0.4550 2.69 54.31 39600.00 | | 5 0.4861 0.4267 2.15 42.88 49500.00 | | 6 0.0233 0.0156 1.79 31.46 59400.00 | | 7 0.0021 0.0027 1.54 20.04 69300.00 | +----------------------------------------------------------------------- ------+ It looks like you have a higher symmetry (centered) space group, or you have NCS. Is your heavy atom search "space group agnostic"? Dave David Borhani, Ph.D. D. E. Shaw Research, LLC 120 West Forty-Fifth Street, 39th Floor New York, NY 10036 [email protected] 212-478-0698 http://www.deshawresearch.com
