8B7R

Bacterial chalcone isomerase with taxifolin chalcone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
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	173.823, 193.154, 205.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.290 - 2.150
R-factor	0.1635
Rwork	0.163
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d06
RMSD bond length	0.011
RMSD bond angle	1.536
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]	48.820	2.250
High resolution limit [Å]	2.130	2.130
Rmeas	0.188	1.100
Number of reflections	191642	30350
<I/σ(I)>	10.74	1.93
Completeness [%]	99.5	98.3
Redundancy	7.56	7.56
CC(1/2)	1.000	0.330

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 1.8 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)