8B35

Chalcone synthase from Hordeum vulgare complexed with CoA and naringenin

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	2022-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	73.908, 95.981, 138.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.037 - 2.000
Rwork	0.159
R-free	0.19340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8b32
RMSD bond length	0.012
RMSD bond angle	1.658
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]	48.037	47.990	2.050
High resolution limit [Å]	2.000	9.380	2.000
Rmerge	0.087	0.039	0.465
Rmeas	0.094	0.042	0.503
Rpim	0.036	0.016	0.190
Number of reflections	67109	67109	67109
<I/σ(I)>	19.8
Completeness [%]	99.9
Redundancy	13.2	11.3	13.5
CC(1/2)	0.999	0.999	0.979

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