6F8J
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9790 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 99.790, 99.790, 50.210 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.900 - 1.950 |
R-factor | 0.2002 |
Rwork | 0.199 |
R-free | 0.23160 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f86 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.518 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.900 | 49.900 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.203 | 0.142 | 1.568 |
Rmeas | 0.214 | 0.151 | 1.659 |
Rpim | 0.068 | 0.051 | 0.533 |
Number of reflections | 21281 | 274 | 1561 |
<I/σ(I)> | 7.2 | ||
Completeness [%] | 99.9 | 99.7 | 99.2 |
Redundancy | 9.9 | 8.2 | 9.5 |
CC(1/2) | 0.993 | 0.988 | 0.468 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25-30% PEG400 and 100 mM Hepes pH 6.5. |