2B36
Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol
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 | 2004-10-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.955, 81.827, 188.656 |
| Unit cell angles | 90.00, 95.69, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.800 |
| R-factor | 0.245 |
| Rwork | 0.242 |
| R-free | 0.29500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.480 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 2.867 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 34274 | |
| Completeness [%] | 98.6 | 94.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 295 | PEG 4000, DMSO, ammonium acetate, NAD+, ADA , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
