8AUE

12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	49.719, 89.026, 90.074
Unit cell angles	90.00, 100.27, 90.00

Refinement procedure

Resolution	46.480 - 1.820
R-factor	0.1722
Rwork	0.172
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgs
RMSD bond length	0.006
RMSD bond angle	0.819
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	1.885
High resolution limit [Å]	1.820	1.820
Number of reflections	123419	12649
<I/σ(I)>	6.25
Completeness [%]	90.4
Redundancy	1.6
CC(1/2)	0.993	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM amino acid mix (0.02M DL-Glutamic acid monohydrate; 0.02M DL-Alanine; 0.02M Glycine; 0.02M DL-Lysine monohydrochloride; 0.02M DL-Serine), 20% v/v Ethylene glycol; 10 % w/v PEG 8000, 100 mM Tris (base), BICINE pH 8.5