7DOR

E. coli GyrB ATPase domain in complex with 4-nitropheno

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)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	60.811, 67.519, 102.493
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.380 - 1.890
R-factor	0.20944
Rwork	0.208
R-free	0.23675
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z9b
RMSD bond length	0.023
RMSD bond angle	1.579
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]	56.380	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.081	0.065	0.646
Rmeas	0.088	0.071	0.710
Rpim	0.034	0.029	0.290
Number of reflections	39937	2186	1950
<I/σ(I)>	6.4
Completeness [%]	99.7	99.9	99.2
Redundancy	6.5	6.2	5.7
CC(1/2)		0.960	0.805

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