6QX2
3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I23 |
Synchrotron site | Diamond |
Beamline | I23 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 187.640, 410.120, 93.940 |
Unit cell angles | 90.00, 120.22, 90.00 |
Refinement procedure
Resolution | 162.150 - 3.400 |
R-factor | 0.17787 |
Rwork | 0.176 |
R-free | 0.20834 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xcs |
RMSD bond length | 0.007 |
RMSD bond angle | 1.479 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 162.150 | 3.580 |
High resolution limit [Å] | 3.400 | 3.400 |
Rmerge | 0.121 | 0.369 |
Rmeas | 0.144 | 0.440 |
Rpim | 0.077 | 0.237 |
Number of reflections | 135780 | 20498 |
<I/σ(I)> | 10.6 | |
Completeness [%] | 81.1 | 83.9 |
Redundancy | 3.1 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | 10% perg 5k mme, 150mM Bis Tris pH6.2 - see paper for details. |