4EM3
Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor MeVS-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.535, 64.782, 94.612 |
| Unit cell angles | 90.00, 104.69, 90.00 |
Refinement procedure
| Resolution | 40.326 - 1.977 |
| R-factor | 0.1817 |
| Rwork | 0.179 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.719 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1057) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
| High resolution limit [Å] | 1.977 | 5.430 | 2.000 |
| Rmerge | 0.160 | 0.118 | 0.515 |
| Number of reflections | 59562 | ||
| <I/σ(I)> | 12.5 | ||
| Completeness [%] | 97.2 | 97.9 | 85.2 |
| Redundancy | 4.1 | 4.5 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | PEG 400, magnesium chloride, HEPES, NADP+, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K, methyl-VS-CoA |
