9K5H

Crystal structure of designed zinc-induced homodimer C2-Zn2-HEHE-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-25
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 42 21 2
Unit cell lengths	47.611, 47.611, 54.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.810 - 1.800
R-factor	0.1921
Rwork	0.187
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RoseTTAFold
RMSD bond length	0.007
RMSD bond angle	0.875
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]	23.810	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.035	0.227
Number of reflections	6169	597
<I/σ(I)>	45.4
Completeness [%]	99.8
Redundancy	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M HEPES pH 7, 30% v/v Jeff ED-2001