4DUH

Crystal structure of 24 kDa domain of E. coli DNA gyrase B in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-17
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	53.236, 51.122, 79.130
Unit cell angles	90.00, 95.68, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.1932
Rwork	0.192
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.018
RMSD bond angle	1.528
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.740	20.000	1.530
High resolution limit [Å]	1.500	4.060	1.500
Rmerge	0.051	0.028	0.476
Number of reflections	67478
<I/σ(I)>	13.8
Completeness [%]	99.2	97.3	99.6
Redundancy	7.3	7.2	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	0.1M MES, 22% PEG 3350, 0.2M NaNO3, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K