6QX1
2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-03-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 61 |
Unit cell lengths | 93.190, 93.190, 408.990 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 57.520 - 2.650 |
R-factor | 0.16429 |
Rwork | 0.162 |
R-free | 0.20615 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2xcs |
RMSD bond length | 0.016 |
RMSD bond angle | 2.128 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.430 | 2.790 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.063 | 0.529 |
Rmeas | 0.076 | 0.645 |
Rpim | 0.042 | 0.360 |
Number of reflections | 57152 | 8352 |
<I/σ(I)> | 12.4 | 2.5 |
Completeness [%] | 98.4 | 99.2 |
Redundancy | 3 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.2 | 293 | 11% PEG 5000MME, 150mM BisTris pH6.2 |