6CFO

HUMAN PYRUVATE DEHYDROGENASE E1 COMPONENT COMPLEX WITH COVALENT TDP ADDUCT ACETYL PHOSPHINATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	102.270, 120.730, 129.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.575 - 2.700
R-factor	0.1881
Rwork	0.186
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ni4
RMSD bond length	0.005
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.575	2.860
High resolution limit [Å]	2.700	2.700
Rmerge	0.096	0.275
Number of reflections	44058
<I/σ(I)>	14.89	5.28
Completeness [%]	98.3	98.3
Redundancy	6.966	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	PEG 3350, SODIUM THIOCYANATE, MAGNESIUM CHLORIDE, THIAMIN PYROPHOSPHATE, ACETYL PHOSPHINATE,