3ZG3
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD)
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 | 2012-08-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 62.849, 62.849, 222.395 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.900 |
| R-factor | 0.25006 |
| Rwork | 0.248 |
| R-free | 0.28886 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k1o |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.716 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.080 | 0.590 |
| Number of reflections | 12036 | |
| <I/σ(I)> | 21.3 | 2.4 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 6.9 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | MAGNESIUM CHLORIDE, POTASSIUM PHOSPHATE, GLYCEROL, PEG 3500, CYMAL 4, PH 7.4, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |
