2W0B
CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL PYRIDIN-4-YLCARBAMATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2006-04-05 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.710, 84.813, 110.255 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 67.270 - 1.560 |
| R-factor | 0.168 |
| Rwork | 0.164 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1x8v |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.292 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.620 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.050 | 0.300 |
| Number of reflections | 63021 | |
| <I/σ(I)> | 32.1 | 4.3 |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 5.5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 296 | 15% PEG4000, 2% ISOPROPANOL, 0.1 M HEPES, PH=7.5, T=23 C |
