4UVE
Discovery of pyrimidine isoxazoles InhA in complex with compound 9
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 | 97.469, 97.469, 140.698 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 72.380 - 1.990 |
| R-factor | 0.15007 |
| Rwork | 0.149 |
| R-free | 0.17487 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d0r |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.496 |
| 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] | 97.500 | 2.090 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.080 | 0.500 |
| Number of reflections | 177948 | |
| <I/σ(I)> | 19.5 | 4.1 |
| Completeness [%] | 94.1 | 95.9 |
| Redundancy | 6.9 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
