6M1J

The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	C 2 2 2
Unit cell lengths	145.216, 160.743, 41.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.919 - 1.701
R-factor	0.1939
Rwork	0.192
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kfg
RMSD bond length	0.009
RMSD bond angle	0.922
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.926	1.730
High resolution limit [Å]	1.700	1.700
Rpim	0.069
Number of reflections	50537	2578
<I/σ(I)>	11.59
Completeness [%]	93.8
Redundancy	4.6
CC(1/2)		0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	38.00%w/v PEG 3350, 200.00mM LiSO4, 100.00mM Sodium citrate (pH 5.6)