4R9R
Mycobacterium tuberculosis InhA bound to NITD-564
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 | 105.059, 105.059, 120.693 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.000 - 2.900 |
| R-factor | 0.23442 |
| Rwork | 0.232 |
| R-free | 0.28878 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3oew |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.456 |
| 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] | 90.980 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.101 | 0.644 |
| Number of reflections | 32900 | |
| <I/σ(I)> | 8.6 | 1.8 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 10% PEG4000, 0.1M HEPES PH 7.0, 0.2M AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
