4N72

Catalytic domain from dihydrolipoamide acetyltransferase of pyruvate dehydrogenase from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2011-12-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	77.560, 92.830, 110.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.398 - 2.250
R-factor	0.21
Rwork	0.208
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dpc
RMSD bond length	0.003
RMSD bond angle	0.697
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.400	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.093	0.572
Number of reflections	38560
<I/σ(I)>	3.7	1.8
Completeness [%]	99.9	99.7
Redundancy	6.04	5.77

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	296	20% PEG 3350, 0.2M sodium thiocyanate, pH 7.00, VAPOR DIFFUSION, temperature 296.0K