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