4H81

Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP

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	2012-06-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	128.295, 128.295, 73.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.570 - 2.050
R-factor	0.2079
Rwork	0.206
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.068
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.042	0.703
Number of reflections	39299
<I/σ(I)>	41.7	2.4
Completeness [%]	99.7	100
Redundancy	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	289	14% peg8000, 0.1 M Tris, 1.2 M NaCl, 125mM KCl, 150mM Arg-HCl,20mM MgCl2, 5% glycerol, pH 7.5, VAPOR DIFFUSION, temperature 289K