8VJ4

X-ray Counterpart to the Neutron Structure of Peroxide-Soaked Trp161Phe MnSOD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-03-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	77.656, 77.656, 234.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.830 - 1.680
R-factor	0.1972
Rwork	0.195
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.054
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.720
High resolution limit [Å]	1.680	1.680
Rpim	0.056
Number of reflections	48362	4488
<I/σ(I)>	11.41
Completeness [%]	99.3
Redundancy	5.3
CC(1/2)	0.920	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.80 M Potassium Phosphate