8VJ0

Neutron Structure of Oxidized Trp161Phe 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	2023-09-01
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	80.750, 80.750, 239.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.890 - 2.300
R-factor	0.281
Rwork	0.280
R-free	0.30890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.890	2.420
High resolution limit [Å]	2.300	2.300
Rpim	0.083	0.125
Number of reflections	20489	1972
<I/σ(I)>	5.9	3.8
Completeness [%]	96.6
Redundancy	6
CC(1/2)	0.978	0.368

Crystallization Conditions

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