6F96
Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-07 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 100.200, 100.200, 50.270 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.270 - 2.500 |
| R-factor | 0.2088 |
| Rwork | 0.207 |
| R-free | 0.23830 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f86 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.375 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.270 | 50.270 | 2.570 |
| High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
| Rmerge | 0.186 | 0.047 | 1.691 |
| Rmeas | 0.197 | 0.050 | 1.785 |
| Rpim | 0.063 | 0.017 | 0.567 |
| Total number of observations | 101076 | ||
| Number of reflections | 10325 | 137 | 735 |
| <I/σ(I)> | 10.6 | ||
| Completeness [%] | 100.0 | 99.4 | 100 |
| Redundancy | 9.8 | 7.7 | 9.8 |
| CC(1/2) | 0.997 | 0.997 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25-30% PEG 400 and 100 mM Hepes pH 6.5 |
