2XC3
X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor
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 | 2010-02-04 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.356, 76.399, 90.407 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.580 - 1.500 |
R-factor | 0.12487 |
Rwork | 0.122 |
R-free | 0.17701 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x5l |
RMSD bond length | 0.023 |
RMSD bond angle | 1.926 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.040 | 0.140 |
Number of reflections | 56093 | |
<I/σ(I)> | 26 | 7.5 |
Completeness [%] | 91.9 | 63 |
Redundancy | 7.1 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | 277 | 2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 5.5, 0.5 M NACL, 4 DEG. CELSIUS |