3VAD

Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid

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	2011-10-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 42 21 2
Unit cell lengths	128.079, 128.079, 74.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.502 - 2.602
R-factor	0.2288
Rwork	0.226
R-free	0.27610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.370
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	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.074	0.877
Number of reflections	19442
<I/σ(I)>	24	2.31
Completeness [%]	99.9	100
Redundancy	8.4	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12% PEG8000, 0.1 M Tris, 1.9 M NaCl, 250mM KCl, 400mM Arg-HCl,2mM MgCl2, 5% glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K