4DKI
Structural Insights into the Anti- Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of Ceftobiprole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-01-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.116 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.847, 103.471, 186.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.290 - 2.900 |
| R-factor | 0.1764 |
| Rwork | 0.173 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.310 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.270 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 32591 | |
| <I/σ(I)> | 15.9 | 3.3 |
| Completeness [%] | 91.9 | 63.5 |
| Redundancy | 3.3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 20 mg/mL protein, 5 mM NaHCO3, pH 8.0, 150 mM NaCl, soaked in 0.1mM inhibitor in 100 mM Hepes, pH 7.0, 1 M NaCl, 28% (v/v) PEG 550 MME and 16 mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298KK |
