4E01

Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic 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	2011-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 42 21 2
Unit cell lengths	127.277, 127.277, 73.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.249 - 1.970
R-factor	0.1984
Rwork	0.197
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.111
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	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.077	0.937
Number of reflections	43789
<I/σ(I)>	20.5	2.08
Completeness [%]	99.6	97.7
Redundancy	9.8	8

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