3TIK
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
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 | 2011-08-07 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 59.722, 79.715, 117.521 |
Unit cell angles | 74.47, 81.58, 68.05 |
Refinement procedure
Resolution | 30.000 - 2.050 |
R-factor | 0.18887 |
Rwork | 0.186 |
R-free | 0.24338 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g1q |
RMSD bond length | 0.009 |
RMSD bond angle | 1.135 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (for MR) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.049 | 0.695 |
Number of reflections | 115222 | |
<I/σ(I)> | 43.6 | 2.8 |
Completeness [%] | 94.0 | 95.4 |
Redundancy | 6 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.4 | 297 | POTASSIUM PHOSPHATE, SODIUM CHLORIDE, GLYCEROL, PEG 5000, n-TETRADECYL-BETA-D-MALTOSIDE, 6-((4-CHLOROPHENYL)(METHOXY)(1-METHYL-1H-IMIDAZOL-YL)METHYL)-4-(2,6-DIFLUOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE, pH 7.4, VAPOR DIFFUSION, temperature 297K |