6EFH

Pyruvate decarboxylase from Kluyveromyces lactis soaked with pyruvamide

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 QUANTUM 4
Wavelength(s)	0.93300
Spacegroup name	I 4 2 2
Unit cell lengths	172.765, 172.765, 210.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.600 - 2.990
R-factor	0.181
Rwork	0.178
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vk4
RMSD bond length	0.010
RMSD bond angle	1.465
Data reduction software	xia2 (0.5.492-g24d9851b-dials-1.8)
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.600	3.050
High resolution limit [Å]	2.990	2.990
Rmerge	0.333	1.797
Number of reflections	32279	1591
<I/σ(I)>	9	1.6
Completeness [%]	100.0	100
Redundancy	14.4	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.25	281.15	2 mg/mL KlPDC in 2 mM MES, 18 mM citrate, pH 6.25, 4 mM thiamine diphosphate, 4 mM magnesium sulfate, 2 mM DTT, 1:1 with mother liquor (18-24% w/v PEG2000/PEG6000), ~25 days at 8 degrees C, soaked for 50 seconds in 2 uL mother liquor + 2 uL 90% v/v PEG400, 200 mM pyruvamide prior to flash freezing