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Hi all, I am refining a 4500 atom str. with 20 Fe atoms at 1.35 Angstrom in SHELXL.After adding about 400 waters, I switched on the anisotropic B factors for the whole protein ( DELU 0.01, SIMU 0.025). Rfree went down 2% and Rwork 5%,but there are a lot of Non positive definite atoms, especially most of the Fe atoms in the clusters. I tried refining the clusters only anisotropically, including the Fe atoms in the DELU instruction, but the problem stays. Is there any other way to deal with the NPD atoms? Thanks. Arti Pandey
