6DX8

Crystal structure of chalcone synthase from Selaginella moellendorffii

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	2015-03-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979180
Spacegroup name	P 1 21 1
Unit cell lengths	55.170, 66.670, 102.550
Unit cell angles	90.00, 91.35, 90.00

Refinement procedure

Resolution	39.009 - 1.700
R-factor	0.1923
Rwork	0.191
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.313
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.010	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.143
Rmeas	0.157
Rpim	0.064	0.510
Number of reflections	145478	6434
<I/σ(I)>	12.32
Completeness [%]	90.6	79.18
Redundancy	6	6.2
CC(1/2)	0.995	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	0.1 M MOPSO (pH 6.6), 0.3 M Mg(NO3)2, 19% (v/v) PEG 4000, and 5 mM DTT