2NV6
Mycobacterium tuberculosis InhA (S94A) bound with INH-NAD adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 121 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 98.278, 98.278, 139.243 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.740 - 1.900 |
| R-factor | 0.201 |
| Rwork | 0.201 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1enz |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.100 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 31156 | |
| <I/σ(I)> | 29.5 | 1.5 |
| Completeness [%] | 97.3 | 77.1 |
| Redundancy | 15.1 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 12% MPD, 4% DMSO, 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
