9NSJ

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	78.112, 78.112, 236.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.340 - 1.330
R-factor	0.1629
Rwork	0.162
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.130
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]	39.340	1.378
High resolution limit [Å]	1.330	1.330
Number of reflections	98359	6011
<I/σ(I)>	9.35	1.17
Completeness [%]	99.4	97.25
Redundancy	2	2
CC(1/2)	0.998	0.634

Crystallization Conditions

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