4UVD
Discovery of pyrimidine isoxazoles InhA in complex with compound 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-19 |
| Detector | ADSC CCD |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 97.084, 97.084, 140.729 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 72.180 - 1.820 |
| R-factor | 0.16147 |
| Rwork | 0.160 |
| R-free | 0.18224 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 40DR |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.483 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.200 | 1.920 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.050 | 0.490 |
| Number of reflections | 35577 | |
| <I/σ(I)> | 28.3 | 4.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.1 | 8.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
