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 |