4G9Q

Crystal structure of a 4-carboxymuconolactone decarboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	104.345, 104.345, 63.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.770
R-factor	0.17554
Rwork	0.175
R-free	0.19218
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.995
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.062	0.104
Number of reflections	24950
<I/σ(I)>	28.4
Completeness [%]	99.8	100
Redundancy	11.3	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15% PEG3350; 0.1M Magnesium formate, sodium Iodide, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K