9BWM

Neutron Structure of Oxidized 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]	298
Detector technology	DIFFRACTOMETER
Collection date	2020-01-06
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	79.285, 79.285, 240.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.390 - 2.280
R-factor	0.2454
Rwork	0.242
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.505

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.390	2.360
High resolution limit [Å]	2.280	2.280
Rpim	0.090	0.127
Number of reflections	20703	1819
<I/σ(I)>	7.4
Completeness [%]	97.8
Redundancy	7.79
CC(1/2)	0.953	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION		298	Crystals were grown with capillary counter-diffusion setups in microgravity. Protein was at 23 mg/ml while the precipitating agent was 4 M potassium phosphate pH 7.8