6YSB

Crystal structure of Malus domestica Double Bond Reductase (MdDBR) apo form

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	2018-06-04
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	156.609, 68.666, 68.944
Unit cell angles	90.00, 111.38, 90.00

Refinement procedure

Resolution	48.620 - 1.200
R-factor	0.1633
Rwork	0.162
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j3h
RMSD bond length	0.018
RMSD bond angle	2.126
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]	48.720	1.220
High resolution limit [Å]	1.200	1.200
Number of reflections	210636	10469
<I/σ(I)>	12.1
Completeness [%]	99.4
Redundancy	3.6
CC(1/2)	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		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.