6CER

Human pyruvate dehydrogenase complex E1 component V138M mutation

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	2008-11-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	121.760, 123.919, 128.279
Unit cell angles	90.00, 118.12, 90.00

Refinement procedure

Resolution	35.686 - 2.690
R-factor	0.1939
Rwork	0.192
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ni4
RMSD bond length	0.004
RMSD bond angle	0.617
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.690	2.786
High resolution limit [Å]	2.690	2.690
Rmerge	0.114	0.684
Rmeas	0.138	0.825
Rpim	0.076	0.456
Number of reflections	89293	9028
<I/σ(I)>	8.43	1.6
Completeness [%]	95.6	96.79
Redundancy	2.8	2.7
CC(1/2)	0.993	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	ammonium sulfate, PEG 3350, potassium phosphate, magnesium chloride, thiamin diphosphate