6YUX

Crystal structure of Malus domestica Double Bond Reductase (MdDBR) ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	68.491, 68.611, 145.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 1.360
R-factor	0.1446
Rwork	0.143
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ysb
RMSD bond length	0.017
RMSD bond angle	2.011
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.520	1.390
High resolution limit [Å]	1.360	1.360
Number of reflections	72885	20877
<I/σ(I)>	12.1
Completeness [%]	99.5
Redundancy	9.6
CC(1/2)	0.990	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	12.5% (w/v) PEG 1000, 12.5% (w/v) PEG 3350, 12.5% (w/v) MPD, 0.03 M magnesium chloride, 0.03 M calcium chloride, 0.03 M sodium chloride, 0.03 M sodium bromide, 0.03 M sodium iodide in 0.1 M MES/imidazole pH 6.5