9DCX

Crystal Structure of designed allosteric facilitated dissociation switch AS1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00002
Spacegroup name	P 61 2 2
Unit cell lengths	61.546, 61.546, 236.103
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.580 - 1.800
R-factor	0.2168
Rwork	0.213
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.580	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.084	0.945
Rpim	0.018	0.246
Number of reflections	25501	1764
<I/σ(I)>	22.53	8.59
Completeness [%]	99.3	100
Redundancy	12.7	13.3
CC(1/2)	0.955	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M Magnesium chloride hexahydrate, 0.1 M Sodium cacodylate pH 6.5 and 50 % v/v PEG 200