4DZY

Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-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	2011-11-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 42 21 2
Unit cell lengths	127.326, 127.326, 73.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.956 - 2.101
R-factor	0.2068
Rwork	0.205
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.148
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	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.055	0.733
Number of reflections	35683
<I/σ(I)>	31.1	2.67
Completeness [%]	99.9	100
Redundancy	4.2	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	14% peg8000, 0.1 M Tris, pH8.5, 1.2 M NaCl, 125mM KCl, 150mM Arg-HCl,20mM MgCl2, 5% glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K