2B37
Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X26C |
| Synchrotron site | NSLS |
| Beamline | X26C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-06-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.341, 100.293, 379.275 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 2.600 |
| R-factor | 0.225 |
| Rwork | 0.225 |
| R-free | 0.29400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.431 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 2.666 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Number of reflections | 44393 | |
| Completeness [%] | 96.0 | 96.8 |
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 |
