5MMP

E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-28
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	102.640, 102.640, 48.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.280 - 2.050
R-factor	0.2226
Rwork	0.221
R-free	0.25783
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.334
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.600	2.180
High resolution limit [Å]	2.050	2.050
Number of reflections	35162
<I/σ(I)>	21.6	4.48
Completeness [%]	98.1	97.3
Redundancy	21.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	26-30% (w/v) PEG 4000, 0.1 M sodium/potassium phosphate pH 5.0