4HXZ
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 | 2008-08-13 |
| Detector | NOIR-1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.117, 162.874, 77.407 |
| Unit cell angles | 90.00, 92.71, 90.00 |
Refinement procedure
| Resolution | 40.720 - 2.700 |
| R-factor | 0.24347 |
| Rwork | 0.240 |
| R-free | 0.30342 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.481 |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.430 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Number of reflections | 29988 | |
| Completeness [%] | 97.0 | 96.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 277 | 10% PEG 4000, 10% isopropanol, 100 mM citrate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
