2PGN

The crystal structure of FAD and ThDP-dependent Cyclohexane-1,2-dione Hydrolase in Complex with Cyclohexane-1,2-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	123.600, 123.600, 144.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.200
R-factor	0.15
Rwork	0.149
R-free	0.17600
Structure solution method	known crystal structure
RMSD bond length	0.020
RMSD bond angle	2.052
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.200
High resolution limit [Å]	1.100	1.100
Rmerge	0.068	0.487
Number of reflections	379045
<I/σ(I)>	13.58	2.7
Completeness [%]	84.8	49.9
Redundancy	6.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	23% PEG 400, 0.01M sodium acetate, 3mM HEPES, 0.5mM ThDP, 0.5mM NAD, 0.1M NaCl. Crystal soaked in 47% PEG 400, 0.02M sodium acetate, 5mM 1,2 cyclohexanedione, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K