7KCW
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with nafcillin
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 | 50.150, 82.870, 104.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.900 - 1.730 |
| R-factor | 0.1784 |
| Rwork | 0.177 |
| R-free | 0.21230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6c39 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.323 |
| 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] | 42.900 | 42.900 | 1.760 |
| High resolution limit [Å] | 1.730 | 8.990 | 1.730 |
| Rmerge | 0.048 | 0.034 | 0.639 |
| Rmeas | 0.052 | 0.037 | 0.704 |
| Rpim | 0.021 | 0.015 | 0.292 |
| Total number of observations | 282817 | 2251 | 14555 |
| Number of reflections | 46311 | 405 | 2491 |
| <I/σ(I)> | 20.4 | 45 | 2.4 |
| Completeness [%] | 100.0 | 99.4 | 99.9 |
| Redundancy | 6.1 | 5.6 | 5.8 |
| CC(1/2) | 0.999 | 0.999 | 0.874 |
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 |
