8B7U

Bacterial chalcone isomerase H33A with taxifolin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 21 21 21
Unit cell lengths	187.582, 203.736, 560.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.423 - 2.800
Rwork	0.213
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d06
RMSD bond length	0.007
RMSD bond angle	1.331
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.423	2.950
High resolution limit [Å]	2.780	2.780
Rmeas	0.368	1.580
Number of reflections	266311	42262
<I/σ(I)>	9.3	1.76
Completeness [%]	99.3	98.2
Redundancy	13.7	13.3
CC(1/2)	0.990	0.240

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	6.8 mg/ml CHI 50 mM Na phosphate, pH 6.8. Precipitant 1.5 M (NH4)2SO4, 0.2 M NaCl, 0.1 M HEPES pH 7.5. Hanging drop 2+2 ul. soaking for 10 min in 2.5 mM taxifolin (2.5% ethanol)