7EMZ

iron and alpha-ketoglutarate-dependent endoperoxidase NvfI W199F variant

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	2021-03-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.07
Spacegroup name	P 21 21 21
Unit cell lengths	47.915, 81.112, 151.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.690 - 2.300
R-factor	0.1971
Rwork	0.193
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7de2
RMSD bond length	0.003
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.920	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.136	0.721
Number of reflections	27142	2614
<I/σ(I)>	12.2	3
Completeness [%]	100.0	100
Redundancy	7.5	7.9
CC(1/2)	0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	50 mM HEPES pH 7.5, 20% PEG3350, 20 mM alpha-ketoglutarate, 100 mM NaSCN