4IDD

Structure of the Fragaria x ananassa enone oxidoreductase in complex with NADPH and EHMF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-28
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 43 21 2
Unit cell lengths	70.104, 70.104, 174.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 1.500
R-factor	0.1469
Rwork	0.146
R-free	0.17090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4idc
RMSD bond length	0.017
RMSD bond angle	1.987
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.600
High resolution limit [Å]	1.500	10.000	1.500
Rmerge	0.050	0.020	0.644
Rmeas		0.022	0.688
Number of reflections	70634	286	12240
<I/σ(I)>	26.41	77.12	3.84
Completeness [%]	100.0	94.1	100
Redundancy	8.07

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	21-16% (w/v) PEG 3350, 0.2M Li2SO4, 0.1M Tris/HCl pH 7.0-8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K