3MB2

Kinetic and Structural Characterization of a Heterohexamer 4-Oxalocrotonate Tautomerase from Chloroflexus aurantiacus J-10-fl: Implications for Functional and Structural Diversity in the Tautomerase Superfamily

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 31
Unit cell lengths	106.062, 106.062, 109.961
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	91.850 - 2.410
R-factor	0.20556
Rwork	0.203
R-free	0.25018
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1S0Y Alpha Subunit PDB ENTRY 1MWW Beta Subunit
RMSD bond length	0.026
RMSD bond angle	2.226
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.850	2.477
High resolution limit [Å]	2.410	2.414
Rmerge	0.072	0.377
Number of reflections	49737
<I/σ(I)>	27.6	4.1
Completeness [%]	99.6	88.69
Redundancy	6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.25 M (NH4)2SO4 and 4% PEG 4000, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K