6U2S
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 | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.977 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 149.202, 37.769, 77.914 |
Unit cell angles | 90.00, 119.80, 90.00 |
Refinement procedure
Resolution | 67.610 - 1.500 |
R-factor | 0.1636 |
Rwork | 0.162 |
R-free | 0.18830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1lkf |
RMSD bond length | 0.019 |
RMSD bond angle | 1.884 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.610 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.054 | 0.270 |
Number of reflections | 59415 | 3824 |
<I/σ(I)> | 9.7 | 4.4 |
Completeness [%] | 97.8 | 84.7 |
Redundancy | 3.2 | 3 |
CC(1/2) | 0.989 | 0.961 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 10 mg/mL protein in 10 mM fos-choline 14, 30 mM beta-OG, 10 mM sodium acetate, pH 5.4 against reservoir solution of 28% PEG400, 0.2 M magnesium chloride, 0.1 M HEPES, pH 7.5 |