6U33
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 | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-27 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 123.611, 48.732, 66.731 |
| Unit cell angles | 90.00, 120.85, 90.00 |
Refinement procedure
| Resolution | 57.290 - 1.750 |
| R-factor | 0.1769 |
| Rwork | 0.175 |
| R-free | 0.21730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lkf |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.875 |
| 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] | 57.300 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.055 | 0.297 |
| Number of reflections | 32045 | 1505 |
| <I/σ(I)> | 15.8 | 3.7 |
| Completeness [%] | 92.6 | 58.7 |
| Redundancy | 3 | 2.3 |
| CC(1/2) | 0.984 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 12 mg/mL protein in 10 mM sodium acetate, pH 5.4 against reservoir solution of 20% PEG2000 MME, 10 mM nickel chloride, 0.1 M Tris-HCl, pH 8.5 |
