2Q28

Crystal structure of oxalyl-coA decarboxylase from Escherichia coli in complex with adenosine-5`-diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-07
Detector	MAR CCD 225 mm
Wavelength(s)	0.93001
Spacegroup name	C 2 2 21
Unit cell lengths	132.270, 143.620, 147.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.610 - 1.740
R-factor	0.178
Rwork	0.177
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.397
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.000	99.000	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmerge	0.104	0.028	0.867
Number of reflections	143107
<I/σ(I)>	8.5
Completeness [%]	99.9	98.6	100
Redundancy	7.2	7.1	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	281	1.75M ammonium sulfate, 0.005M adenosine diphosphate, 0.0025M thiamine diphosphate, 0.0025 mM magnesium sulfate, pH 6.5, vapor diffusion, hanging drop, temperature 281K