2VK1

Crystal structure of the Saccharomyces cerevisiae pyruvate decarboxylase variant D28A in complex with its substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-07
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	80.880, 141.310, 114.410
Unit cell angles	90.00, 107.19, 90.00

Refinement procedure

Resolution	109.110 - 1.710
R-factor	0.191
Rwork	0.191
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qpb
RMSD bond length	0.018
RMSD bond angle	1.450
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (- AUTO MR)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.070	0.570
Number of reflections	262151
<I/σ(I)>	17.5	2.1
Completeness [%]	99.3	99.2
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.35	273	15MM CITRATE, 1,67MM MES, 315MM PYRUVATE, 1MM NADH, 0.001MG/ML ALCOHOL DEHYDROGENASE, 1.67MM TDP, 1.67MM MAGNESIUM SULFATE, 1.67MM DTT, 11.25% PEG 2000, 11.25% PEG 6000, 1.1MG SCPDC/ML PH 6.35, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 273.15C