4NH4

Structure of the binary complex of a zingiber officinale double bond reductase in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	60.660, 78.406, 155.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.310 - 2.100
R-factor	0.1964
Rwork	0.193
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mkr
RMSD bond length	0.015
RMSD bond angle	1.815
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.037	55.245	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.022	0.745
Rmeas		0.025	0.843
Rpim		0.012	0.389
Total number of observations		6302	28916
Number of reflections	43868
<I/σ(I)>	12.8	39.9	2.4
Completeness [%]	99.3	99.1	99.9
Redundancy	4.5	4.1	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	21% PEG 1450, 100mM PCB, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K