4UVG
Discovery of pyrimidine isoxazoles InhA in complex with compound 15
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-05 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 96.229, 96.229, 139.841 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.670 - 1.920 |
| R-factor | 0.1639 |
| Rwork | 0.163 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d0r |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.700 | 2.020 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.100 | 0.420 |
| Number of reflections | 29667 | |
| <I/σ(I)> | 13.5 | 2.6 |
| Completeness [%] | 99.3 | 95.7 |
| Redundancy | 7.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
