8ACV

WelO5* bound to Zn(II), Cl, and 2-oxoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-24
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000002
Spacegroup name	C 1 2 1
Unit cell lengths	45.321, 83.097, 144.318
Unit cell angles	90.00, 96.73, 90.00

Refinement procedure

Resolution	47.770 - 2.260
R-factor	0.197
Rwork	0.195
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iqs
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.770	2.281
High resolution limit [Å]	2.260	2.269
Rmeas		0.174
Number of reflections	25004	2283
<I/σ(I)>	15.1
Completeness [%]	98.4
Redundancy	5.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293.15	22.14% PEG-4000, 30 mM sodium acetate pH 4.5