9BVY

Neutron Structure of Peroxide-Soaked 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	2022-01-20
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	78.690, 78.690, 239.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.840 - 2.300
R-factor	0.2669
Rwork	0.265
R-free	0.29890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.541

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.840	2.370
High resolution limit [Å]	2.300	2.300
Rpim	0.133	0.142
Number of reflections	18698	1703
<I/σ(I)>	5.1
Completeness [%]	90.4
Redundancy	4.1
CC(1/2)	0.783	0.259

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	7.8	298	Capillary counterdiffusion in microgravity. Protein was at 25 mg/ml concentration and the precipitating agent was 4 M potassium phosphate pH 7.8