4DA1

Crystal structure of branched-chain alpha-ketoacid dehydrogenase phosphatase with Mg (II) ions at the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 31 2 1
Unit cell lengths	125.276, 125.276, 61.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.942 - 2.383
R-factor	0.1783
Rwork	0.177
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iq1
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.420
High resolution limit [Å]	2.380	2.380
Number of reflections	22452
Completeness [%]	99.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris, 19% PEG3350, 0.2 M Magnesium chloride, 20 mM beta-mercaptoethanol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K