2X5W
X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with substrate cholest-4-en-3-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-01-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.666, 75.977, 79.592 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.590 - 1.580 |
| R-factor | 0.149 |
| Rwork | 0.146 |
| R-free | 0.19600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ivy |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.023 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.980 | 1.670 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.070 | 0.580 |
| Number of reflections | 61386 | |
| <I/σ(I)> | 10.7 | 1.6 |
| Completeness [%] | 99.3 | 95.6 |
| Redundancy | 4.4 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 277 | 0.2 M AMMONIUM SULPHATE, 0.1 M BIS- TRIS, PH 5.5, 25% PEG 3350, 4 DEGREE C. |
