9BW2

Neutron Structure of Reduced Tyr34Phe 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]	100
Detector technology	DIFFRACTOMETER
Collection date	2021-07-19
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	79.400, 79.400, 238.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.550 - 2.500
R-factor	0.2952
Rwork	0.293
R-free	0.33040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.522

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.550	2.580
High resolution limit [Å]	2.500	2.500
Rpim	0.106	0.112
Number of reflections	14940	1505
<I/σ(I)>	6.6
Completeness [%]	91.3
Redundancy	8.3
CC(1/2)	0.766	0.117

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION		298	Crystal was grown using capillary counter-diffusion in microgravity. Protein solution was concentrated to 25 mg/ml and the precipitating agent was 4 M potassium phosphate pH 7.8