8B3C

Chalcone synthase from Hordeum vulgare complexed with CoA and eriodictyol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-06-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	77.884, 97.817, 137.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.956 - 2.000
Rwork	0.198
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8b32
RMSD bond length	0.009
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.956	48.910	2.040
High resolution limit [Å]	2.000	9.590	2.000
Rmerge	0.076	0.045	0.985
Rmeas	0.082	0.048	1.071
Rpim	0.031	0.018	0.419
Number of reflections	71897	71897	71897
<I/σ(I)>	17
Completeness [%]	100.0
Redundancy	12.8	11.1	12.5
CC(1/2)	0.999	0.998	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M MES/Imidazole pH6.5; 0.03M MgCl2 0.03M CaCl2; 16%Glycerol; 8% PEG4000