4CKA
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS)
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 31 2 1 |
| Unit cell lengths | 62.582, 62.582, 221.068 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.800 - 2.700 |
| R-factor | 0.26366 |
| Rwork | 0.263 |
| R-free | 0.28442 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4h60 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.282 |
| 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 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.050 | 0.580 |
| Number of reflections | 13738 | |
| <I/σ(I)> | 31.1 | 3.4 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 7 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
