4GFN
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
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 | 2010-01-28 |
Detector | NOIR-1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.780, 58.210, 66.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.170 - 1.900 |
R-factor | 0.16462 |
Rwork | 0.162 |
R-free | 0.21150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.403 |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.170 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 17123 | |
<I/σ(I)> | 2.6 | |
Completeness [%] | 99.5 | 99.9 |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 25% (W/V) PEG 1500, 3% (V/V) T-BUTANOL, 20% (W/V) GLYCEROL, 20 MM CITRATE , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |