4HYP
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 | 2008-06-19 |
Detector | NOIR-1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.408, 101.312, 82.282 |
Unit cell angles | 90.00, 101.60, 90.00 |
Refinement procedure
Resolution | 42.890 - 2.600 |
R-factor | 0.20039 |
Rwork | 0.195 |
R-free | 0.29406 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.804 |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.890 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Number of reflections | 23154 | |
Completeness [%] | 96.4 | 96.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 30% PEG4000, 200 mM MgCl2, 100 mM Tris , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |