7O7G

Crystal structure of the Shewanella oneidensis MR1 MtrC mutant H561M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.875, 89.657, 153.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.060 - 1.600
R-factor	0.1719
Rwork	0.170
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lm8
RMSD bond length	0.014
RMSD bond angle	2.689
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.900	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	96658	4516
<I/σ(I)>	9.2
Completeness [%]	99.8	95
Redundancy	5.5	5.6
CC(1/2)	0.998	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	277	0.4 M sodium acetate pH 4.5, 0.1 M calcium chloride, 19% PEG6000