3KSW
Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with an inhibitor VNF ((4-(4-chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.05391 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 66.468, 66.468, 234.281 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.570 - 3.050 |
| R-factor | 0.24693 |
| Rwork | 0.245 |
| R-free | 0.29246 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k1o |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.620 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (for MR) |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.100 |
| High resolution limit [Å] | 3.050 | 3.050 |
| Rmerge | 0.098 | 0.369 |
| Number of reflections | 12216 | |
| <I/σ(I)> | 13.1 | 2 |
| Completeness [%] | 91.7 | 43.4 |
| Redundancy | 7.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | PEG 3350, SODIUM FORMATE, SODIUM CHLORIDE, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
