2DTZ
Crystal Structure of multidrug binding protein QacR from Staphylococcus aureus cocrystallized with compound DB75
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-12-14 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 171.497, 171.497, 94.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.700 - 2.800 |
| R-factor | 0.224 |
| Rwork | 0.224 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jt6 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.200 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.700 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.377 | |
| Number of reflections | 34470 | |
| <I/σ(I)> | 2 | |
| Completeness [%] | 97.9 | 96.3 |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | Mother liquor consists of 2.3 -2.7M ammonium sulfate and 0.1M sodium acetate. The protein stock solution is 10mg/mL and is mixed with a 1:1 dilution with the mother liquor. The ligand is added to the protein stock solution at concentrations of 200-500 micromolar., pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
