4E02

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

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	127.462, 127.462, 73.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.044 - 2.155
R-factor	0.1882
Rwork	0.187
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dzy
RMSD bond length	0.009
RMSD bond angle	1.106
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.070	0.541
Number of reflections	32993
<I/σ(I)>	19.1	2.3
Completeness [%]	99.0	99.3
Redundancy	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	14% peg8000, 0.1 M Tris, pH 8.5, 1.2 M NaCl, 125mM KCl, 150mM Arg-HCl,20mM MgCl2, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 289K