2VJY

Pyruvate decarboxylase from Kluyveromyces lactis in complex with the substrate analogue methyl acetylphosphonate

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	2006-12-06
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	81.760, 135.770, 107.260
Unit cell angles	90.00, 103.88, 90.00

Refinement procedure

Resolution	20.190 - 2.300
R-factor	0.154
Rwork	0.154
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2G1I
RMSD bond length	0.025
RMSD bond angle	1.952
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	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.150	0.610
Number of reflections	100426
<I/σ(I)>	9.6	2.3
Completeness [%]	99.7	99.9
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	281	20MM CITRATE, 10% PEG2000, 10% PEG6000, 5MM TDP, 5MM MAGNESIUM SULFATE, 1MM DTT, 40MM METHYL ACETYLPHOSPHONATE, PH 6.1, 0.95MG KLPDC/ML, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 281K