7YJ8

Crystal structure of Stenoloma chusanum chalcone synthase 1 (ScCHS1) complex with Pinocembrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9798
Spacegroup name	P 2 21 21
Unit cell lengths	67.612, 72.572, 83.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.395 - 2.200
R-factor	0.1779
Rwork	0.173
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vey
RMSD bond length	0.009
RMSD bond angle	1.065
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.395	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	26056	1315
<I/σ(I)>	30.3
Completeness [%]	86.3
Redundancy	12.1
CC(1/2)	0.996	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350