4WE3

STRUCTURE OF THE BINARY COMPLEX OF A ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE IN COMPLEX WITH NADP MONOCLINIC CRYSTAL FORM

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	2014-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.968630
Spacegroup name	C 1 2 1
Unit cell lengths	131.704, 133.447, 90.942
Unit cell angles	90.00, 101.39, 90.00

Refinement procedure

Resolution	46.400 - 2.600
R-factor	0.2245
Rwork	0.222
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nh4
RMSD bond length	0.011
RMSD bond angle	1.501
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.400		2.580
High resolution limit [Å]	2.490	5.360	2.490
Rmerge	0.089	0.041	0.998
Rmeas	0.101	0.047	1.125
Total number of observations	243417
Number of reflections	53557	5447	5372
<I/σ(I)>	11.04	26.36	1.74
Completeness [%]	99.3	99.2	99.1
Redundancy	4.51		4.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	PEG 1500 24%, PCB 100 mM