5NPP
2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-02-13 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9173 |
Spacegroup name | P 61 |
Unit cell lengths | 92.850, 92.850, 409.980 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.890 - 2.220 |
R-factor | 0.1841 |
Rwork | 0.182 |
R-free | 0.22690 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.781 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | REFMAC (5.8.0158) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.890 | 19.890 | 2.260 |
High resolution limit [Å] | 2.220 | 12.160 | 2.220 |
Rmerge | 0.111 | 0.029 | 1.158 |
Rmeas | 0.124 | 0.031 | 1.287 |
Rpim | 0.053 | 0.013 | 0.553 |
Total number of observations | 502194 | ||
Number of reflections | 97193 | ||
<I/σ(I)> | 9.5 | 1.1 | |
Completeness [%] | 99.1 | 75.6 | 99.3 |
Redundancy | 5.2 | 5.9 | 4.9 |
CC(1/2) | 0.997 | 0.999 | 0.538 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | 7-11% PEG 5000 MME, 130-190 mM Bis-Tris pH 6.2 |