8JMR

Crystal structure of hinokiresinol synthase in complex with 1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one

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	2022-12-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 21 3
Unit cell lengths	103.831, 103.831, 103.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.430 - 2.200
R-factor	0.1755
Rwork	0.171
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.808
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]	46.430	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.243	1.234
Number of reflections	19260	1668
<I/σ(I)>	14.5	3.7
Completeness [%]	100.0
Redundancy	22.4
CC(1/2)	0.998	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100mM sodium cacodylate trihydrate (pH6.5), 200mM ammonium sulfate, 20% PEG 8000, 2mM inhibitor