3U2K
S. aureus GyrB ATPase domain in complex with a small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-12 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.175, 55.497, 51.349 |
| Unit cell angles | 90.00, 100.67, 90.00 |
Refinement procedure
| Resolution | 35.170 - 1.640 |
| R-factor | 0.1575 |
| Rwork | 0.156 |
| R-free | 0.18200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.062 |
| Data reduction software | XDS |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.175 | 35.175 | 1.730 |
| High resolution limit [Å] | 1.640 | 5.180 | 1.640 |
| Rmerge | 0.018 | 0.180 | |
| Total number of observations | 5615 | 9839 | |
| Number of reflections | 43084 | ||
| <I/σ(I)> | 21.8 | 36.4 | 4.4 |
| Completeness [%] | 88.3 | 97.7 | 72.6 |
| Redundancy | 2.7 | 3.6 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sitting drop, inhibitor soak | 7.5 | 293 | 19-30% PEG3350, 0.1MHepes, pH 7.5, 0.2M MgCl2, sitting drop, inhibitor soak, temperature 293K |
