4IL2

Crystal structure of D-mannonate dehydratase (rspA) from E. coli CFT073 (EFI TARGET EFI-501585)

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	2012-03-23
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 4
Unit cell lengths	123.780, 123.780, 112.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.831 - 1.950
R-factor	0.1794
Rwork	0.178
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.475
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	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge		0.031	0.663
Number of reflections	122978
<I/σ(I)>	12.82	39.74	2.56
Completeness [%]	99.9	97	100

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), 100 mM NaCl and 50 mM imidazole. Mother liqueur contained 25% PEG 1,500 and 20% v/v glycerol, vapor diffusion, sitting drop, temperature 282K