4IDE

Structure of the Fragaria x ananassa enone oxidoreductase in complex with NADP+ and EDHMF

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	69.962, 69.962, 174.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.1522
Rwork	0.151
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4idc
RMSD bond length	0.019
RMSD bond angle	2.071
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	1.700
High resolution limit [Å]	1.600	10.000	1.600
Rmerge	0.064	0.021	0.805
Rmeas		0.024	0.859
Number of reflections	58034	285	9480
<I/σ(I)>	23.43	67.52	3.37
Completeness [%]	99.9	94.4	100
Redundancy	8.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	21-16% (w/v) PEG3350, 0.2M Li2SO4, 0.1M Tris/HCl pH 7.0-8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K