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 |