7KKW

Neutron structure of Reduced Human 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	2018-10-30
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 61 2 2
Unit cell lengths	81.330, 81.330, 242.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.650 - 2.300
R-factor	0.252
Rwork	0.249
R-free	0.30210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vf9
RMSD bond length	0.004
RMSD bond angle	0.655
Data reduction software	Mantid
Data scaling software	LaueView
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.650	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.277	0.294
Rpim	0.102	0.124
Number of reflections	21719	2116
<I/σ(I)>	6.2	3.3
Completeness [%]	98.9	99.16
Redundancy	7.2
CC(1/2)	0.943	0.319

Crystallization Conditions

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