4G3J
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)]
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 | 60.013, 79.480, 116.353 |
| Unit cell angles | 74.59, 79.28, 68.48 |
Refinement procedure
| Resolution | 29.926 - 1.830 |
| R-factor | 0.17158 |
| Rwork | 0.169 |
| R-free | 0.22019 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.919 |
| 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] | 29.926 | 1.850 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.048 | 0.621 |
| Number of reflections | 159091 | |
| <I/σ(I)> | 28.3 | 2.4 |
| Completeness [%] | 98.0 | 96 |
| 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 |
