4G7G
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)]
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 59.947, 79.706, 117.868 |
Unit cell angles | 74.64, 81.20, 68.96 |
Refinement procedure
Resolution | 29.817 - 2.050 |
R-factor | 0.16597 |
Rwork | 0.163 |
R-free | 0.22618 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g1q |
RMSD bond length | 0.008 |
RMSD bond angle | 1.976 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.817 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.046 | 0.580 |
Number of reflections | 120831 | |
<I/σ(I)> | 31 | 2.6 |
Completeness [%] | 98.0 | 97 |
Redundancy | 4.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 294 | potassium phosphate, sodium chloride, glycerol, PEG3350, N-tetradecyl-beta-D-maltoside, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K |