7DPR

E. coli GyrB ATPase domain in complex with methyl 3,4-dihydroxybenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97907
Spacegroup name	P 21 21 21
Unit cell lengths	60.973, 67.389, 102.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.290 - 1.750
R-factor	0.22605
Rwork	0.225
R-free	0.25235
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z9b
RMSD bond length	0.007
RMSD bond angle	1.258
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.290	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.069	0.057	0.469
Rmeas	0.075	0.063	0.511
Rpim	0.029	0.025	0.200
Number of reflections	43063	2345	2142
<I/σ(I)>	6.4
Completeness [%]	99.9	100	100
Redundancy	6.5	6.2	6.4
CC(1/2)		0.975	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Tris-HCl pH 7.5, 2.20 M (NH4)2HPO4, 10 mM 2-aminobenzimidazole