5TX9
Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) 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 | 116.882, 92.252, 79.381 |
| Unit cell angles | 90.00, 100.22, 90.00 |
Refinement procedure
| Resolution | 32.837 - 1.680 |
| R-factor | 0.2095 |
| Rwork | 0.208 |
| R-free | 0.24110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.963 |
| 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] | 32.840 | 32.840 | 1.710 |
| High resolution limit [Å] | 1.680 | 9.200 | 1.680 |
| Rmerge | 0.081 | 0.029 | 0.795 |
| Rmeas | 0.095 | ||
| Rpim | 0.049 | ||
| Total number of observations | 346737 | ||
| Number of reflections | 93450 | ||
| <I/σ(I)> | 9.6 | ||
| Completeness [%] | 99.2 | 97.4 | 99.9 |
| Redundancy | 3.7 | 3.6 | 3.8 |
| CC(1/2) | 0.998 | 0.999 | 0.736 |
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, 100 mM sodium fluoride, and 16% polyethylene glycol 6000 |
