4IM7

Crystal structure of fructuronate reductase (ydfI) from E. coli CFT073 (EFI TARGET EFI-506389) complexed with NADH and D-mannonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-02
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	92.490, 92.490, 136.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.551 - 1.900
R-factor	0.1496
Rwork	0.148
R-free	0.17280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge		0.033	0.611
Number of reflections	53597	1109	7589
<I/σ(I)>	11.42	32.63	2.55
Completeness [%]	99.9	97.5	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	282	Protein solution was at 10 mg/mL containing 20 mM Tris (pH 7.5) and 100 mM NaCl. Mother liqueur contained 1.7 M ammonium sulfate, 0.085 M Hepes (pH 7.5), 1.7% PEG 400 and 15% glycerol, vapor diffusion, sitting drop, temperature 282K