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 |