4HYM
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 | 2009-07-13 |
| Detector | NOIR-1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.164, 130.282, 80.270 |
| Unit cell angles | 90.00, 98.12, 90.00 |
Refinement procedure
| Resolution | 43.430 - 1.900 |
| R-factor | 0.24 |
| Rwork | 0.238 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.552 |
| Data reduction software | d*TREK |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.430 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.082 | 0.414 |
| Number of reflections | 70176 | |
| <I/σ(I)> | 7.2 | 2.1 |
| Completeness [%] | 99.4 | 99.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | 277 | 10% PEG 4000, 10% isopropanol, 100 mM citrate , pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
