6DXF

Crystal structure of chalcone synthase from Selaginella moellendorffii - hydrogen peroxide treated

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979400
Spacegroup name	P 1 21 1
Unit cell lengths	55.540, 67.064, 102.993
Unit cell angles	90.00, 91.72, 90.00

Refinement procedure

Resolution	102.947 - 1.550
R-factor	0.1547
Rwork	0.153
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.246
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]	102.947	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.089	0.825
Rmeas	0.105	0.977
Rpim	0.054	0.513
Number of reflections	108309	10712
<I/σ(I)>	11.08	1.66
Completeness [%]	98.7	98.24
Redundancy	3.7	3.5
CC(1/2)	0.999	0.532

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. H2O2 soaking was performed by adding hydrogen peroxide to 1 mM to the cryoprotection solution (17% glycerol and 83% reservoir solution) and incubating at 277 K for 75 min