6F86

Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-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	99.340, 99.340, 50.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.670 - 1.900
R-factor	0.2041
Rwork	0.203
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uro
RMSD bond length	0.011
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.670	49.670	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.194	0.076	1.527
Rmeas	0.205	0.081	1.613
Rpim	0.065	0.027	0.514
Number of reflections	22689	288	1657
<I/σ(I)>	8
Completeness [%]	99.7	99.7	99
Redundancy	9.8	8	9.6
CC(1/2)	0.996	0.996	0.506

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.