23WS

De novo design of binder (#313) to monomeric Cu/Zn-superoxide dismutase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	33.415, 66.061, 69.848
Unit cell angles	90.00, 93.84, 90.00

Refinement procedure

Resolution	47.940 - 1.800
R-factor	0.19104
Rwork	0.188
R-free	0.25232
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.036	0.236
Rpim	0.036	0.236
Number of reflections	28174	2812
<I/σ(I)>	13.55	2.75
Completeness [%]	99.9	99.96
Redundancy	2	2
CC(1/2)	0.997	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	293	0.1M magnesium chloride hexahydrate, 28% (w/v) polyethylene glycol 8000, 0.1M Tris pH 8.8