9Y0I

Crystal structure of designed switching homodimer CSD20f3A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	51.199, 93.237, 60.890
Unit cell angles	90.00, 98.37, 90.00

Refinement procedure

Resolution	60.240 - 2.660
R-factor	0.226
Rwork	0.223
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.240	2.830
High resolution limit [Å]	2.660	2.660
Rmerge	0.150	1.110
Rpim	0.064	0.440
Number of reflections	18645	3075
<I/σ(I)>	7.57	1.2
Completeness [%]	99.3	99.44
Redundancy	7
CC(1/2)	0.996	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M Ammonium acetate, 0.1 M BIS-Tris pH 5.5 and 25 % w/v PEG 3350