9LNT

Crystal structure of de novo designed amantadine induced homotrimer mAIT03

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	181
Detector technology	PIXEL
Collection date	2022-08-23
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 21 21 2
Unit cell lengths	78.818, 58.000, 40.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.000 - 1.900
Rwork	0.247
R-free	0.29090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.125
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000	1.950
High resolution limit [Å]	1.900	1.900
Number of reflections	15326	1511
<I/σ(I)>	27.84
Completeness [%]	99.9
Redundancy	3.7
CC(1/2)	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.005 M Cobalt(II) chloride hexahydrate, 0.005 M Nickel(II) chloride hexahydrate, 0.005 M Cadmium chloride hydrate, 0.005 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 12% w/v Polyethylene glycol 3,350