8EF8
Staphylococcus aureus ClpP Y63W in complex with compound 3471
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-02-11 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 93.916, 125.126, 143.700 |
| Unit cell angles | 90.00, 95.13, 90.00 |
Refinement procedure
| Resolution | 49.730 - 2.170 |
| R-factor | 0.2032 |
| Rwork | 0.202 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sta |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.523 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.210 |
| High resolution limit [Å] | 2.170 | 5.890 | 2.170 |
| Rmerge | 0.121 | 0.080 | 0.613 |
| Rmeas | 0.136 | 0.089 | 0.720 |
| Rpim | 0.062 | 0.039 | 0.368 |
| Total number of observations | 676079 | ||
| Number of reflections | 163105 | 8734 | 7515 |
| <I/σ(I)> | 9.9 | ||
| Completeness [%] | 95.1 | 99.7 | 88.5 |
| Redundancy | 4.1 | 5.2 | 3.5 |
| CC(1/2) | 0.994 | 0.607 |
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 |
