9EOV

Crystal structure of domains I and II from the outer membrane cytochrome MtrC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	74.275, 77.350, 96.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.870 - 1.800
R-factor	0.1891
Rwork	0.188
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.057
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.360	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.175	1.156
Rmeas	0.182
Rpim	0.051	0.338
Total number of observations	648930
Number of reflections	52210	3060
<I/σ(I)>	7.1
Completeness [%]	99.9
Redundancy	12.4	12.7
CC(1/2)	0.995	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M magnesium acetate tetrahydrate, 0.1 M sodium cacodylate, 20% w/v polyethylene glycol (PEG) 8000, pH 6.5.