2C31

CRYSTAL STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH THE COFACTOR DERIVATIVE THIAMIN-2-THIAZOLONE DIPHOSPHATE AND ADENOSINE DIPHOSPHATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-14
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	124.300, 124.300, 151.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.200 - 1.730
R-factor	0.1505
Rwork	0.150
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jsc
RMSD bond length	0.007
RMSD bond angle	1.293
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.240	1.820
High resolution limit [Å]	1.730	1.730
Rmerge	0.100	0.490
Number of reflections	140751
<I/σ(I)>	17.9	3.8
Completeness [%]	99.8	100
Redundancy	7.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		27V/V % PEG 550MME, 100MM BIS-TRIS PH 6.5, 50MM CACL2