4WGG

STRUCTURE OF THE TERNARY COMPLEX OF A ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE IN COMPLEX WITH NADP AND CONIFERYL ALDEHYDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-15
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	60.748, 77.889, 155.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.900 - 2.400
R-factor	0.1942
Rwork	0.190
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nh4
RMSD bond length	0.013
RMSD bond angle	1.704
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.950	2.490
High resolution limit [Å]	2.400	2.400
Rmerge		0.409
Number of reflections	26690
<I/σ(I)>	11.23	2.49
Completeness [%]	94.5	92.5
Redundancy	2.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	PEG 1500 25%, PCB 100 mM, NaN3 3mM