4D0S
Mtb InhA complex with Pyradizinone compound 14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-04-04 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.916, 111.421, 67.663 |
| Unit cell angles | 90.00, 98.46, 90.00 |
Refinement procedure
| Resolution | 55.710 - 1.640 |
| R-factor | 0.1707 |
| Rwork | 0.170 |
| R-free | 0.19140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b35 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.700 | 1.830 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.070 | 0.320 |
| Number of reflections | 362563 | |
| <I/σ(I)> | 13 | 3.2 |
| Completeness [%] | 95.6 | 97.4 |
| Redundancy | 3.2 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
