7E48
Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLRI BEAMLINE BL7.2W |
| Synchrotron site | SLRI |
| Beamline | BL7.2W |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-01-22 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.24 |
| Spacegroup name | P 32 |
| Unit cell lengths | 96.390, 96.390, 139.500 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.760 - 2.500 |
| Rwork | 0.185 |
| R-free | 0.21950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6r9w |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.173 |
| Data reduction software | MOSFLM (iMOSFLM) |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.760 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.086 | 0.420 |
| Number of reflections | 50117 | 7302 |
| <I/σ(I)> | 8.3 | 2.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 8.5 | 293 | Purified protein incubated with NADH and 3NP in 5% (w/v) ethanol, 5% (w/v) MPD, 200mM sodium chloride, 100mM Tris-HCl pH 8.5 |
