8E71
Staphylococcus aureus ClpP in complex with compound 3471
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 | 2014-03-13 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 94.680, 126.994, 145.851 |
| Unit cell angles | 90.00, 93.97, 90.00 |
Refinement procedure
| Resolution | 31.540 - 1.570 |
| R-factor | 0.1563 |
| Rwork | 0.155 |
| R-free | 0.17070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3stl |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.899 |
| 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 | 1.590 |
| High resolution limit [Å] | 1.560 | 4.230 | 1.560 |
| Rmerge | 0.104 | 0.082 | 0.456 |
| Rmeas | 0.121 | 0.096 | 0.540 |
| Rpim | 0.062 | 0.050 | 0.284 |
| Total number of observations | 1802156 | ||
| Number of reflections | 477937 | 22385 | 23925 |
| <I/σ(I)> | 8.8 | ||
| Completeness [%] | 99.5 | 91.8 | 100 |
| Redundancy | 3.8 | 3.7 | 3.6 |
| CC(1/2) | 0.976 | 0.775 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 291.15 | 0.1 M NaOAc pH 4.5, 18-35% MPD, 0.02M CaCl2 |
