2QTC

E. coli Pyruvate dehydrogenase E1 component E401K mutant with phosphonolactylthiamin diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	81.610, 142.110, 82.140
Unit cell angles	90.00, 102.68, 90.00

Refinement procedure

Resolution	47.530 - 1.770
R-factor	0.232
Rwork	0.225
R-free	0.25500
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	2iea
RMSD bond length	0.012
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.112	0.415
Number of reflections	160246
<I/σ(I)>	16.5	2.5
Completeness [%]	96.7	89.4
Redundancy	3.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.05	295	PEG 2000 monomethyl ether, proponal, sodium azide, hepes buffer, magnesium chloride, phosphonolactylthiamin diphosphate, pH 7.05, Vapour diffusion, temperature 295K, VAPOR DIFFUSION, SITTING DROP