3TZ0

Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/S-alpha-chloroisocaproate complex

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	2011-08-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97926
Spacegroup name	P 42 21 2
Unit cell lengths	128.801, 128.801, 72.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.199 - 2.500
R-factor	0.2072
Rwork	0.204
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.096
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	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.050	0.711
Number of reflections	21439
<I/σ(I)>	36.9	2.24
Completeness [%]	98.3	98.2
Redundancy	7.9	6.6

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