9VKD

DE NOVO designed zinc hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	181
Detector technology	PIXEL
Collection date	2024-10-05
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 32 2 1
Unit cell lengths	53.874, 53.874, 78.021
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.930 - 2.300
Rwork	0.247
R-free	0.30330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.356
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.930	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.193	0.347
Rmeas	0.204	0.366
Rpim	0.066	0.115
Number of reflections	6153	597
<I/σ(I)>	27.58	12.78
Completeness [%]	95.3	99.67
Redundancy	9.5	10.1
CC(1/2)	0.988	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3000, 100 mM Imidazole/ Hydrochloric acid pH 8.0, 200 mM Zinc acetate