4FEG

High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.90000
Spacegroup name	C 2 2 21
Unit cell lengths	118.600, 154.400, 165.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.090
Rwork	0.119
R-free	0.14240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2ezt
RMSD bond length	0.015
RMSD bond angle	312.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	50.000	1.160
High resolution limit [Å]	1.090	17.000	1.090
Rmerge	0.067	0.023	0.524
Number of reflections	611332	133	106460
<I/σ(I)>	12.05	29.81	2.17
Completeness [%]	98.1	69.3	94.9
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	280	1.5 M ammonium sulfate, 200 mM phosphate, 0.1 mM thiamine diphosphate, 1 mM magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 280K