2W93

Crystal structure of the Saccharomyces cerevisiae pyruvate decarboxylase variant E477Q in complex with the surrogate pyruvamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-06
Detector	MARRESEARCH
Spacegroup name	P 1
Unit cell lengths	73.050, 79.220, 109.090
Unit cell angles	89.23, 73.32, 62.43

Refinement procedure

Resolution	103.700 - 1.600
R-factor	0.181
Rwork	0.181
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vk8
RMSD bond length	0.235
RMSD bond angle	1.345
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	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.040	0.390
Number of reflections	260585
<I/σ(I)>	19	2
Completeness [%]	96.0	91.6
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.35	281	15 MM CITRATE, 1.67 MM MES, 300 MM PYRUVAMIDE, 1.67 MM TDP, 1.67 MM MAGNESIUM SUFATE, 1.67 MM DTT, 11.25% PEG 2000, 11.25% PEG 6000, 1.1 MG SCPDC/ML, PH 6.35, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE, 281 K