6QV8

Staphylococcus aureus superoxide dismutase SodM double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 61
Unit cell lengths	144.210, 144.210, 49.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.200 - 1.500
R-factor	0.14013
Rwork	0.138
R-free	0.17190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ex4
RMSD bond length	0.011
RMSD bond angle	1.655
Data reduction software	xia2
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	93785	51823
<I/σ(I)>	18.6	1.9
Completeness [%]	100.0	100
Redundancy	11	11.2
CC(1/2)	0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30 mM MgCl2, 30 mM CaCl2, 39.1 mM Bicine, 60.9 mM Trizma pH 8.5, 20 % PEG 550 MME and 10 % PEG 20000