2JI6

X-ray structure of Oxalyl-CoA decarboxylase in complex with 3-deaza- ThDP and oxalyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-19
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	127.002, 127.002, 151.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.060
R-factor	0.176
Rwork	0.174
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c31
RMSD bond length	0.009
RMSD bond angle	1.388
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	152.000	2.170
High resolution limit [Å]	2.060	2.060
Rmerge	0.100	0.500
Number of reflections	84850
<I/σ(I)>	11.8	2.5
Completeness [%]	96.2	74.2
Redundancy	6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1