4R9S
Mycobacterium tuberculosis InhA bound to NITD-916
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 |
| Unit cell lengths | 103.579, 103.579, 121.391 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.000 - 3.200 |
| R-factor | 0.1799 |
| Rwork | 0.177 |
| R-free | 0.23464 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3oew |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.254 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.700 | 3.370 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.103 | 0.921 |
| Number of reflections | 24049 | |
| <I/σ(I)> | 9 | 1.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 10% PEG4000, 0.1 M HEPES PH 7.0, 0.2M AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
