6ENH

Crystal structure of the 43K ATPase domain of Thermus thermophilus gyrase B in complex with an aminocoumarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976252
Spacegroup name	C 1 2 1
Unit cell lengths	166.370, 37.850, 66.750
Unit cell angles	90.00, 110.24, 90.00

Refinement procedure

Resolution	23.850 - 1.940
R-factor	0.199
Rwork	0.197
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kij
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.850	23.850	2.060
High resolution limit [Å]	1.940	5.790	1.940
Rmerge	0.020	0.015	0.817
Rmeas	0.025	0.018	1.012
Total number of observations	77129
Number of reflections	28248	1078	4553
<I/σ(I)>	18.97	71.25	1.02
Completeness [%]	95.7	90.1	96.6
Redundancy	2.73	2.668	2.691
CC(1/2)	1.000	0.999	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	47% MPD, 0.1M Imidazole pH 7.0