8AUB

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

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	49.794, 88.397, 89.921
Unit cell angles	90.00, 99.90, 90.00

Refinement procedure

Resolution	44.200 - 1.620
R-factor	0.1924
Rwork	0.192
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgs
RMSD bond length	0.006
RMSD bond angle	0.821
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]	44.200	1.678
High resolution limit [Å]	1.620	1.620
Number of reflections	176405	18096
<I/σ(I)>	5.06
Completeness [%]	91.6
Redundancy	1.6
CC(1/2)	0.987	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM CaCl2,10 % w/v PEG 8000, 100 mM Tris pH 8.5