2HQ5
Crystal structure of multidrug binding protein QacR from Staphylococcus aureus cocrystallized with compound DB359
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 | 171.366, 171.366, 94.496 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.480 - 2.800 |
| R-factor | 0.213 |
| Rwork | 0.213 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jt6 |
| RMSD bond length | 0.007 |
| 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] | 63.480 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.052 | 0.412 |
| Number of reflections | 33907 | |
| <I/σ(I)> | 3.1 | |
| Completeness [%] | 96.2 | 88.4 |
| Redundancy | 5.1 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | Between 2.3 and 2.7M Ammonium Sulfate in 0.1M Sodium Acetate, Protein was set up at 10mg/mL with a ligand concentration between 200 and 500 micromolar, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
