3GW9
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide
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 | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 60.078, 79.113, 115.998 |
Unit cell angles | 74.74, 79.13, 68.57 |
Refinement procedure
Resolution | 37.480 - 1.870 |
R-factor | 0.19111 |
Rwork | 0.189 |
R-free | 0.23830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g1q |
RMSD bond length | 0.017 |
RMSD bond angle | 1.549 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (for MR) |
Refinement software | REFMAC (5.5.0070) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.480 | 1.900 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.050 | 0.603 |
Number of reflections | 144527 | |
<I/σ(I)> | 28 | 1.8 |
Completeness [%] | 97.0 | 91.7 |
Redundancy | 3.9 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE, N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |