8B7Z

Bacterial chalcone isomerase H33A with taxifolin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-27
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	I 21 21 21
Unit cell lengths	186.359, 204.683, 561.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.955 - 3.000
Rwork	0.249
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d06
RMSD bond length	0.009
RMSD bond angle	1.498
Data reduction software	CrystalClear
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.960	3.050
High resolution limit [Å]	2.950	2.950
Rmeas	0.289	0.760
Number of reflections	222025	21202
<I/σ(I)>	3.92
Completeness [%]	98.8	95.1
Redundancy	3.92	3.06

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. Soaking for 10 min in 2.5 mM taxifolin (2.5% ethanol)