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 |
