6YTZ

Crystal structure of Malus domestica Double Bond Reductase (MdDBR) in complex with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	68.545, 68.645, 145.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.440 - 1.400
R-factor	0.1237
Rwork	0.121
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ysb
RMSD bond length	0.016
RMSD bond angle	1.919
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	67744	3301
<I/σ(I)>	15.9
Completeness [%]	100.0
Redundancy	12.47
CC(1/2)	1.000	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	12.5% PEG 1000, 12.5% PEG 3350, 12.5% 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.