9BWR

X-ray Counterpart to the Neutron Structure of Reduced Tyr34Phe 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	2023-05-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	78.086, 78.086, 235.188
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.050 - 1.500
R-factor	0.1893
Rwork	0.189
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.638
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.089	0.411
Number of reflections	65175	2426
<I/σ(I)>	7.5
Completeness [%]	94.4
Redundancy	8.1
CC(1/2)	0.847	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.8 M Potassium Phosphate