6DX9

Crystal structure of chalcone synthase from Equisetum arvense

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.954, 112.764, 130.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.401 - 1.500
R-factor	0.1591
Rwork	0.158
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.262
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.401	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.101	1.580
Rmeas	0.107	1.673
Rpim	0.035	0.546
Number of reflections	125911	12431
<I/σ(I)>	13.26	1.35
Completeness [%]	100.0	99.9
Redundancy	9.2	9.4
CC(1/2)	0.998	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.15 M LiCl, 8% PEG 6000, and 5 mM DTT