4OXK
Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.265, 97.443, 182.576 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.074 - 1.843 |
| R-factor | 0.1591 |
| Rwork | 0.158 |
| R-free | 0.17700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x23 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.192 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.843 | 5.020 | 1.843 |
| Rmerge | 0.110 | 0.059 | 0.569 |
| Total number of observations | 903180 | ||
| Number of reflections | 137078 | ||
| <I/σ(I)> | 10.8 | ||
| Completeness [%] | 99.9 | 98.4 | 99.7 |
| Redundancy | 6.6 | 6.7 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0 |
