5EXE

Crystal structure of oxalate oxidoreductase from Moorella thermoacetica bound with carboxy-TPP adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	113.653, 144.131, 161.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.704 - 1.880
R-factor	0.183
Rwork	0.181
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c4i
RMSD bond length	0.006
RMSD bond angle	1.002
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge		0.882
Number of reflections	200377
<I/σ(I)>	7.7	1.9
Completeness [%]	94.4	75
Redundancy	5.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Crystals were grown in a Coy anaerobic chamber under an Ar/H2 gas mixture. OOR was mixed with the well solution containing PEG 3000 and Tacsimate (pH 7.0), in drops composed of 1 uL well solution and 1 uL OOR (30 mg/ml) with the addition of 0.2 uL of 100 mM oxalic acid (pH 8.0) to the crystallization drop