8VHW

Neutron Structure of Peroxide-Soaked 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]	100
Detector technology	DIFFRACTOMETER
Collection date	2019-11-14
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	77.800, 77.800, 236.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.820 - 2.300
R-factor	0.2497
Rwork	0.248
R-free	0.27720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.582

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.820	2.380
High resolution limit [Å]	2.300	2.300
Rpim	0.086	0.102
Number of reflections	19467	1855
<I/σ(I)>	9.7	5.6
Completeness [%]	99.0
Redundancy	9.7
CC(1/2)	0.919	0.607

Crystallization Conditions

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