4H6O
Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole
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 | 2012-08-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 63.290, 63.290, 223.995 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.200 - 2.800 |
| R-factor | 0.26393 |
| Rwork | 0.263 |
| R-free | 0.27523 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k10 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.870 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.750 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Rmerge | 0.047 | 0.396 |
| <I/σ(I)> | 39.3 | 4.5 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 8.8 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 295 | magnesium chloride, potassium phosphate, glycerol, PEG 4000, Cymal 4, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
