6KOC

X-ray Structure of the proton-pumping cytochrome aa3-600 menaquinol oxidase from Bacillus subtilis complexed with 3-iodo-N-oxo-2-heptyl-4-hydroxyquinoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	113.930, 162.200, 151.320
Unit cell angles	90.00, 109.76, 90.00

Refinement procedure

Resolution	48.270 - 3.800
Rwork	0.325
R-free	0.36910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kob
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3235)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	3.920
High resolution limit [Å]	3.800	3.800
Rmerge	0.220	1.264
Number of reflections	50255	4597
<I/σ(I)>	3.4
Completeness [%]	98.5
Redundancy	2.6
CC(1/2)	0.878	0.382

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	295	0.1 M Calcium chloride, 0.1M Tris pH 6.3, 13% PEG 2000 MME