4UVI
Discovery of pyrimidine isoxazoles InhA in complex with compound 23
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 | 2012-02-21 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.144, 111.656, 67.723 |
| Unit cell angles | 90.00, 98.62, 90.00 |
Refinement procedure
| Resolution | 66.960 - 1.730 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.19360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.000 | 1.830 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.060 | 0.480 |
| Number of reflections | 331121 | |
| <I/σ(I)> | 13.9 | 3 |
| Completeness [%] | 96.3 | 91.9 |
| Redundancy | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
