6U4P
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 | 2018-11-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 151.174, 134.616, 130.697 |
Unit cell angles | 90.00, 91.84, 90.00 |
Refinement procedure
Resolution | 37.800 - 2.490 |
R-factor | 0.2139 |
Rwork | 0.212 |
R-free | 0.24950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6u49 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.988 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.800 | 2.560 |
High resolution limit [Å] | 2.490 | 2.490 |
Rmerge | 0.061 | 0.515 |
Number of reflections | 87452 | 6406 |
<I/σ(I)> | 10.2 | 2.4 |
Completeness [%] | 96.5 | 98.1 |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.968 | 0.864 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 298 | 10 mg/mL protein in 10 mM sodium acetate, pH 5.4, 25 mM Fos-Choline-14, 40 mM beta-OG against reservoir solution of 1.9 M ammonium sulfate, 0.25 M potassium sodium tartrate, 0.1 M sodium citrate, pH 5.2 |