6EX5

Staphylococcus aureus triple mutant of superoxide dismutase SodM

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	2014-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	57.979, 58.206, 128.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.120 - 1.750
R-factor	0.18555
Rwork	0.184
R-free	0.21559
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rcv
RMSD bond length	0.012
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.120	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	44670	2415
<I/σ(I)>	9.5	1.6
Completeness [%]	100.0	99.9
Redundancy	6.8	7.3
CC(1/2)	0.996	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	100 mM K thiocyanate, 30% (w/v) PEG 2000 MME