4D0R
Mtb InhA complex with Pyradizinone compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-07 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 96.997, 96.997, 139.137 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.000 - 2.750 |
| R-factor | 0.2179 |
| Rwork | 0.217 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.000 | 2.890 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.090 | 0.370 |
| Number of reflections | 10586 | |
| <I/σ(I)> | 10 | 3.2 |
| Completeness [%] | 99.3 | 92 |
| Redundancy | 3.9 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
