4CK8
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD)
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 | 2013-11-24 |
| Detector | MARRESEARCH |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 59.900, 137.180, 152.430 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.620 |
| R-factor | 0.23793 |
| Rwork | 0.235 |
| R-free | 0.28619 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zg2 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.141 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.670 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Rmerge | 0.050 | 0.560 |
| Number of reflections | 36336 | |
| <I/σ(I)> | 39.3 | 2.9 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 7.2 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
