9LP2

Crystal structure of de novo designed amantadine induced heterodimer dAID23.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	181
Detector technology	PIXEL
Collection date	2024-06-04
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	46.508, 72.793, 130.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.090 - 2.700
Rwork	0.270
R-free	0.29580
Structure solution method	MOLECULAR REPLACEMENT
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]	29.720	2.750
High resolution limit [Å]	2.700	2.700
Number of reflections	23345	1705
<I/σ(I)>	8.09
Completeness [%]	86.1
Redundancy	3.7
CC(1/2)	0.998	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293.15	30% (v/v) PEG 400, 100 mM CHES/ Sodium hydroxide pH 9.5