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. |