5TXI
Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with ceftobiprole
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 | 116.904, 92.293, 79.519 |
| Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
| Resolution | 46.147 - 1.600 |
| R-factor | 0.1726 |
| Rwork | 0.171 |
| R-free | 0.20240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvf |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.416 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.28) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.150 | 46.150 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.059 | 0.027 | 0.804 |
| Rmeas | 0.075 | ||
| Rpim | 0.045 | ||
| Total number of observations | 271517 | ||
| Number of reflections | 107535 | ||
| <I/σ(I)> | 8.5 | ||
| Completeness [%] | 98.4 | 96 | 89.4 |
| Redundancy | 2.5 | 2.5 | 2.2 |
| CC(1/2) | 0.998 | 0.997 | 0.544 |
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 |
