4UVH
Discovery of pyrimidine isoxazoles InhA in complex with compound 10
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 | 2012-06-12 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.817, 111.032, 67.665 |
| Unit cell angles | 90.00, 98.58, 90.00 |
Refinement procedure
| Resolution | 66.910 - 1.890 |
| R-factor | 0.15457 |
| Rwork | 0.153 |
| R-free | 0.18551 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.397 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.800 | 1.990 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.060 | 0.240 |
| Number of reflections | 71926 | |
| <I/σ(I)> | 14.4 | 5.4 |
| Completeness [%] | 95.1 | 82.5 |
| Redundancy | 3.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
