9NR0

Finding the exit route of hydrogen peroxide from the manganese superoxide dismutase (MnSOD) active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-15
Detector	CS-PAD XPP
Wavelength(s)	0.999
Spacegroup name	P 61 2 2
Unit cell lengths	78.203, 78.203, 237.208
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.580 - 1.550
R-factor	0.179
Rwork	0.178
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.580	1.606
High resolution limit [Å]	1.550	1.551
Number of reflections	62859	6011
<I/σ(I)>	6.85	1.02
Completeness [%]	99.4	97.25
Redundancy	2	2
CC(1/2)	0.999	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	1.8 M potassium phosphate (pH 7.8)