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Re: [ccp4bb]: I222 to P212121
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this sounds like the case of cellobiohydrolase I. compare
- 1cel:
CRYST1 84.000 86.200 111.800 90.00 90.00 90.00 P 21 21 2 8
- 3cel:
CRYST1 84.000 84.100 111.500 90.00 90.00 90.00 I 2 2 2 8
1cel has two molecules per asymmetric unit with a translation
of ("almost 1/2",1/2,1/2) in spacegroup P21212 (i.e., 18 not 19 !),
resulting in a "pseudo-I222 packing". in 3cel, the translation
becomes (1/2,1/2,1/2) which "transforms" the spacegroup into I222.
see the paper describing 3cel:
Stahlberg J, Divne C, Koivula A, Piens K, Claeyssens M, Teeri TT,
Jones TA, Activity studies and crystal structures of catalytically
deficient mutants of cellobiohydrolase I from Trichoderma reesei.
J Mol Biol 1996 Nov 29;264(2):337-49. MedLine:
http://www.ncbi.nlm.nih.gov/htbin-post/Entrez/query?form=6&db=m&Dopt=b&uid=8951380
--gerard
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Gerard J. Kleywegt
Dept. of Cell & Molecular Biology Bolshevik University of Uppsala
Biomedical Centre Box 596
SE-751 24 Uppsala SWEDEN
http://xray.bmc.uu.se/gerard/ mailto:gerard@xray.bmc.uu.se
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