- PDB-6cr2: Crystal structure of sterol 14-alpha demethylase (CYP51B) from As... -
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Basic information
Entry
Database: PDB / ID: 6cr2
Title
Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Resolution: 2.38→30 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.922 / SU B: 7.35 / SU ML: 0.17 / Cross valid method: THROUGHOUT / ESU R: 0.402 / ESU R Free: 0.231 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23
2282
4.9 %
RANDOM
Rwork
0.2154
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obs
0.2162
44263
96.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å