9K5P

Crystal structure of designed zinc-induced homotrimer C3-Zn2-HEHE-19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-02
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 43 21 2
Unit cell lengths	76.767, 76.767, 118.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.570 - 2.150
R-factor	0.2218
Rwork	0.217
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RoseTTAFold
RMSD bond length	0.007
RMSD bond angle	0.782
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]	29.570	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.056	0.286
Number of reflections	19879	1929
<I/σ(I)>	27.82
Completeness [%]	99.8
Redundancy	9.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M Sodium acetate trihydrate pH 4.5, 2.0 M Ammonium sulfate