5TY2
Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) 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 | CCD |
| Collection date | 2015-06-01 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.1046 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.850, 92.244, 78.952 |
| Unit cell angles | 90.00, 98.43, 90.00 |
Refinement procedure
| Resolution | 46.120 - 1.700 |
| R-factor | 0.1711 |
| Rwork | 0.169 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.836 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| 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] | 46.120 | 46.120 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.057 | 0.026 | 0.897 |
| Rmeas | 0.066 | ||
| Rpim | 0.034 | ||
| Total number of observations | 321983 | ||
| Number of reflections | 85751 | ||
| <I/σ(I)> | 12.9 | ||
| Completeness [%] | 96.9 | 98.4 | 77.9 |
| Redundancy | 3.8 | 3.5 | 3.4 |
| CC(1/2) | 0.999 | 0.999 | 0.621 |
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 |
