4EM4
Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-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 | 2011-03-17 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.144, 64.909, 94.442 |
| Unit cell angles | 90.00, 104.62, 90.00 |
Refinement procedure
| Resolution | 32.455 - 1.821 |
| R-factor | 0.1563 |
| Rwork | 0.153 |
| R-free | 0.20190 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.758 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1057) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.830 |
| Rmerge | 0.109 | 0.493 |
| Number of reflections | 76527 | |
| <I/σ(I)> | 38.14 | 3.98 |
| Completeness [%] | 93.1 | 89.9 |
| Redundancy | 7.3 | 5.6 |
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, phenyl-VS-COA |
