8AUA

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978564
Spacegroup name	P 1 21 1
Unit cell lengths	49.521, 90.797, 89.945
Unit cell angles	90.00, 98.72, 90.00

Refinement procedure

Resolution	48.950 - 1.900
R-factor	0.2122
Rwork	0.209
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgs
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.950	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	102290	4029
<I/σ(I)>	6.2
Completeness [%]	93.0
Redundancy	1.8
CC(1/2)	0.988	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM carboxylic acid mix (0.02M Sodium formate; 0.02M Ammonium acetate; 0.02M Sodium citrate tribasic dihydrate; 0.02M Potassium sodium tartrate tetrahydrate; 0.02M Sodium oxamate), 20% v/v Ethylene glycol; 10 % w/v PEG 8000, 100 mM Tris (base), BICINE pH 8.5