7DE2

iron and alpha-ketoglutarate-dependent endoperoxidase NvfI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	157.286, 48.337, 79.638
Unit cell angles	90.00, 101.04, 90.00

Refinement procedure

Resolution	39.080 - 1.900
R-factor	0.1729
Rwork	0.172
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.241
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.130	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.141	0.843
Number of reflections	46701	3022
<I/σ(I)>	11.1	3
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)	0.997	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	50 mM Tris-HCl pH 7.0, 20% PEG3350, 20 mM alpha-ketoglutarate, 200 mM NaSCN, and 2 mM DTT