8E7P
Staphylococcus aureus ClpP in complex with compound 3421
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-03-22 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 94.073, 126.143, 145.475 |
| Unit cell angles | 90.00, 93.88, 90.00 |
Refinement procedure
| Resolution | 49.900 - 1.680 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.18160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3stl |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.749 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.710 |
| High resolution limit [Å] | 1.680 | 4.560 | 1.680 |
| Rmerge | 0.080 | 0.050 | 0.494 |
| Rmeas | 0.092 | 0.058 | 0.577 |
| Rpim | 0.046 | 0.029 | 0.297 |
| Total number of observations | 1473470 | ||
| Number of reflections | 380426 | 19291 | 18996 |
| <I/σ(I)> | 8.4 | ||
| Completeness [%] | 99.9 | 99.5 | 99.9 |
| Redundancy | 3.9 | 3.9 | 3.7 |
| CC(1/2) | 0.995 | 0.771 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.5 | 291.15 | 0.1 M NaOAc pH 4.5, 18-35% MPD, 0.02M CaCl2 |
