5TY7
Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with nafcillin
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 | 115.323, 92.231, 79.061 |
| Unit cell angles | 90.00, 98.94, 90.00 |
Refinement procedure
| Resolution | 55.588 - 1.894 |
| R-factor | 0.1868 |
| Rwork | 0.185 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.780 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.28) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.590 | 55.590 | 1.940 |
| High resolution limit [Å] | 1.890 | 9.090 | 1.890 |
| Rmerge | 0.064 | 0.029 | 0.391 |
| Rmeas | 0.075 | 0.035 | 0.468 |
| Rpim | 0.040 | 0.019 | 0.253 |
| Total number of observations | 203494 | 1815 | 11786 |
| Number of reflections | 63391 | ||
| <I/σ(I)> | 10.3 | 28 | 2.8 |
| Completeness [%] | 97.9 | 93.5 | 91.1 |
| Redundancy | 3.2 | 3.2 | 3.1 |
| CC(1/2) | 0.999 | 0.998 | 0.811 |
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 |
