9VKE

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	2025-05-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 1 21 1
Unit cell lengths	59.817, 52.647, 142.325
Unit cell angles	90.00, 91.34, 90.00

Refinement procedure

Resolution	26.240 - 2.730
Rwork	0.299
R-free	0.31100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.962
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.240	2.828
High resolution limit [Å]	2.730	2.730
Rmerge	0.181	0.384
Rmeas	0.217	0.454
Rpim	0.117	0.238
Number of reflections	23460	2236
<I/σ(I)>	7.83	3.54
Completeness [%]	95.2	95.64
Redundancy	9.16
CC(1/2)	0.982	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8	291	2.5 M NaCl; 95 mM IMD-HCl pH8.0; 200 mM ZnAc