6R9W
Crystal structure of InhA in complex with AP-124 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97624 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.900, 81.602, 189.415 |
| Unit cell angles | 90.00, 95.52, 90.00 |
Refinement procedure
| Resolution | 43.317 - 1.750 |
| R-factor | 0.1891 |
| Rwork | 0.187 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bqp |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.480 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.320 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rpim | 0.046 | 0.389 |
| Number of reflections | 152811 | 7453 |
| <I/σ(I)> | 10.1 | |
| Completeness [%] | 99.3 | 98.4 |
| Redundancy | 6.9 | 6.8 |
| CC(1/2) | 0.997 | 0.765 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292.15 | 17% w/v PEG 4000, 0.1 M ADA pH 6.8, 6 mM DMSO, 0.1 M ammonium acetate, 1% glycerol, 4.5 mM NAD |
