7KCX
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with cefoxitin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.5212 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.080, 82.700, 103.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.980 - 1.620 |
| R-factor | 0.1767 |
| Rwork | 0.176 |
| R-free | 0.20430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6c39 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.178 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (dev 3965) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.110 | 45.110 | 1.650 |
| High resolution limit [Å] | 1.620 | 8.870 | 1.620 |
| Rmerge | 0.040 | 0.034 | 1.480 |
| Rmeas | 0.043 | 0.037 | 1.611 |
| Rpim | 0.017 | 0.015 | 0.626 |
| Total number of observations | 341149 | 2179 | 15224 |
| Number of reflections | 52537 | 400 | 2405 |
| <I/σ(I)> | 22.4 | 59.3 | 1.1 |
| Completeness [%] | 94.8 | 98.3 | 89.4 |
| Redundancy | 6.5 | 5.4 | 6.3 |
| CC(1/2) | 0.999 | 0.999 | 0.629 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 292 | 12% PEG 6000; 100 mM sodium acetate, pH 5; and 10 mM zinc chloride |
