6U49
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.886 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 150.366, 135.044, 132.449 |
| Unit cell angles | 90.00, 91.53, 90.00 |
Refinement procedure
| Resolution | 132.400 - 2.350 |
| R-factor | 0.1962 |
| Rwork | 0.194 |
| R-free | 0.23950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ahl |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.272 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 132.400 | 2.390 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.101 | 0.548 |
| Number of reflections | 103631 | 7554 |
| <I/σ(I)> | 7.2 | 2.1 |
| Completeness [%] | 94.5 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.925 | 0.715 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 8 mg/mL protein in 10 mM sodium acetate, pH 5.4, 15 mM Fos-Choline-14, 30 mM beta-OG against reservoir solution of 2 M ammonium sulfate, 0.2 M potassium sodium tartrate, 0.1 M sodium citrate, pH 6.0 |
