4RKX
Identification and characterization of a small molecule inhibitor of S. pyogenes SpeB.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-22 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 114.564, 50.357, 37.406 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.320 - 1.590 |
| R-factor | 0.1624 |
| Rwork | 0.161 |
| R-free | 0.18840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d8b |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.932 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | SOLVE |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.640 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.076 | 0.303 |
| Number of reflections | 26926 | |
| <I/σ(I)> | 11 | 3.65 |
| Completeness [%] | 89.6 | 86.5 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.15 M SODIUM NITRATE, 26% PEG3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
