2Q29

Crystal structure of oxalyl-coA decarboxylase from Escherichia coli in complex with acetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-16
Detector	MAR CCD 225 mm
Wavelength(s)	0.9785
Spacegroup name	C 2 2 21
Unit cell lengths	132.570, 145.530, 147.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.300 - 1.820
R-factor	0.175
Rwork	0.175
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.443
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	1.850
High resolution limit [Å]	1.820	4.940	1.820
Rmerge	0.052	0.032	0.257
Number of reflections	126889
<I/σ(I)>	14.6
Completeness [%]	100.0	99.8	99.9
Redundancy	7.2	7.1	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	281	6% PEG4000, 0.2M sodium acetate. 0.0025M thiamine diphosphate, 0.0025M magnesium sulfate, 0.001M acetyl coenzyme A, VAPOR DIFFUSION, HANGING DROP, temperature 281K