5TW8
Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with ceftaroline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-24 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.415, 92.165, 79.153 |
| Unit cell angles | 90.00, 99.23, 90.00 |
Refinement procedure
| Resolution | 46.080 - 1.720 |
| R-factor | 0.1876 |
| Rwork | 0.186 |
| R-free | 0.21460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.856 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (`) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.080 | 46.080 | 1.750 |
| High resolution limit [Å] | 1.720 | 9.260 | 1.720 |
| Rmerge | 0.110 | 0.041 | 1.413 |
| Rmeas | 0.128 | ||
| Rpim | 0.066 | ||
| Total number of observations | 327221 | ||
| Number of reflections | 87247 | ||
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 99.8 | 98.7 | 99.7 |
| Redundancy | 3.8 | 3.5 | 3.8 |
| CC(1/2) | 0.997 | 0.996 | 0.612 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 296 | 8 mM Zinc chloride, 80 mM sodium acetate pH 5, 400 mM Dimethyl(2-hydroxyethyl)ammonium propane sulfonate, and 16% polyethylene glycol 6000 |
