7KCY
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) 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 | 50.160, 83.010, 103.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.150 - 1.850 |
| R-factor | 0.19 |
| Rwork | 0.189 |
| R-free | 0.21460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6c39 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.876 |
| 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] | 45.150 | 45.150 | 1.890 |
| High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
| Rmerge | 0.044 | 0.028 | 0.836 |
| Rmeas | 0.048 | 0.031 | 0.969 |
| Rpim | 0.019 | 0.012 | 0.478 |
| Total number of observations | 237341 | 2097 | 7969 |
| Number of reflections | 37412 | 384 | 2134 |
| <I/σ(I)> | 19.9 | 53.3 | 1.6 |
| Completeness [%] | 99.2 | 98.4 | 94.2 |
| Redundancy | 6.3 | 5.5 | 3.7 |
| CC(1/2) | 0.999 | 0.999 | 0.656 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 292 | 12-22% PEG 6000, 100 mM sodium acetate pH 5, and 10 mM zinc acetate |
