6F94

Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)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	2017-02-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	99.360, 99.360, 50.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.680 - 2.350
R-factor	0.2099
Rwork	0.208
R-free	0.25240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6f86
RMSD bond length	0.010
RMSD bond angle	1.508
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.680	49.680	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.198	0.071	1.570
Rmeas	0.209	0.076	1.653
Rpim	0.067	0.027	0.513
Number of reflections	12122	164	878
<I/σ(I)>	8.5
Completeness [%]	100.0	99.5	100
Redundancy	9.7	7.5	10.2
CC(1/2)	0.996	0.995	0.485

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.