8B32

Chalcone synthase from Hordeum vulgare complexed with CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	77.805, 98.963, 138.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.829 - 1.700
Rwork	0.177
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dxb
RMSD bond length	0.013
RMSD bond angle	1.757
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]	45.829	45.790	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.070	0.041	1.334
Rmeas	0.076	0.044	1.440
Rpim	0.029	0.017	0.536
Number of reflections	117451	117451	117451
<I/σ(I)>	18.3
Completeness [%]	99.8
Redundancy	13.2	10.8	13.7
CC(1/2)	0.999	0.998	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M MES/Imidazole pH6.5; 0.03M MgCl2 0.03M CaCl2; 16% Glycerol; 8% PEG4000