4HZ0
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-16 |
| Detector | NOIR-1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.166, 50.064, 85.812 |
| Unit cell angles | 90.00, 94.72, 90.00 |
Refinement procedure
| Resolution | 43.210 - 2.200 |
| R-factor | 0.21677 |
| Rwork | 0.213 |
| R-free | 0.28552 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.652 |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.210 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 22026 | |
| Completeness [%] | 97.0 | 96.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | 6% PEG4000.30% glycerol, 70mM acetate , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
