7KKS

Neutron structure of Oxidized Human MnSOD

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	296
Detector technology	DIFFRACTOMETER
Collection date	2018-10-14
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	81.301, 81.301, 241.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.640 - 2.200
R-factor	0.2578
Rwork	0.257
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vf9
RMSD bond length	0.005
RMSD bond angle	0.777
Data reduction software	Mantid
Data scaling software	LaueView
Refinement software	PHENIX (1.18rc2_3794)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.640	2.200
High resolution limit [Å]	2.200	2.200
Rmerge	0.284	0.314
Rpim	0.101	0.129
Number of reflections	24556	2374
<I/σ(I)>	7	3.4
Completeness [%]	98.8	98.7
Redundancy	8
CC(1/2)	0.935	0.275

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	296	1.93 M Potassium Phosphate