9X1X

Crystal structure of de novo designed complement C9 mini-inhibitor form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-08-16
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	42.831, 45.957, 57.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.530 - 1.800
R-factor	0.2054
Rwork	0.204
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.826
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]	28.540	1.860
High resolution limit [Å]	1.800	1.800
Rmeas	0.039	0.096
Number of reflections	10874	1047
<I/σ(I)>	56
Completeness [%]	97.1
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 7.0 and 10% w/v Polyethylene glycol 8,000