4BQP
Mtb InhA complex with Methyl-thiazole compound 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-12 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.297, 81.304, 189.004 |
| Unit cell angles | 90.00, 95.25, 90.00 |
Refinement procedure
| Resolution | 19.050 - 1.890 |
| R-factor | 0.2093 |
| Rwork | 0.208 |
| R-free | 0.23340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.000 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.040 | 0.140 |
| Number of reflections | 113532 | |
| <I/σ(I)> | 19.4 | 8.4 |
| Completeness [%] | 92.4 | 79.4 |
| Redundancy | 3.2 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
