6M1S

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

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	2015-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	107.694, 46.928, 89.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.074 - 2.254
R-factor	0.2061
Rwork	0.203
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kfg
RMSD bond length	0.009
RMSD bond angle	1.187
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.074	2.290
High resolution limit [Å]	2.254	2.254
Rpim	0.061
Number of reflections	21976	1054
<I/σ(I)>	13.45
Completeness [%]	99.0
Redundancy	4.6
CC(1/2)		0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	38.00%w/v PEG3350, 200.00mM LiSO4, 100.00mM Sodium citrate (pH 5.6)