9MIL

Superoxide dismutase residues 28-39 with G37R mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979340
Spacegroup name	P 31 2 1
Unit cell lengths	59.890, 59.890, 93.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.600 - 2.500
R-factor	0.2231
Rwork	0.219
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.682
Data reduction software	XDS (20220820)
Data scaling software	XSCALE (20220820)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.600	19.600	2.560
High resolution limit [Å]	2.500	11.170	2.500
Rmerge	0.120	0.058	1.835
Rmeas	0.129	0.064	1.963
Number of reflections	7087	80	493
<I/σ(I)>	10.03
Completeness [%]	99.5
Redundancy	8.1
CC(1/2)	0.997	0.996	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	1.0 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5, 1% w/v Polyethylene glycol 3,350