9K6O

Crystal structure of designed zinc-induced homopentamer C5-Zn1-HEHE-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-20
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	38.135, 108.329, 54.577
Unit cell angles	90.00, 95.64, 90.00

Refinement procedure

Resolution	28.700 - 2.150
R-factor	0.1918
Rwork	0.188
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RoseTTAFold
RMSD bond length	0.008
RMSD bond angle	0.809
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]	28.700	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.044	0.283
Number of reflections	23952	2240
<I/σ(I)>	22.35
Completeness [%]	96.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.02 M Calcium chloride dihydrate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% v/v (+/-)-2-Methyl-2,4-pentanediol