8EGF

Branched chain ketoacid dehydrogenase kinase in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	111.401, 111.401, 140.547
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.490 - 1.850
R-factor	0.223
Rwork	0.221
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e01
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.480	1.984
High resolution limit [Å]	1.850	1.850
Rmerge	0.053	1.283
Rpim	0.013	0.538
Number of reflections	36703	1836
<I/σ(I)>	28
Completeness [%]	82.5	74
Redundancy	18.8	11.1
CC(1/2)	1.000	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	25 mM ADP against a grid of 100 mM bis-tris pH 5.6-6.5, 1 M lithium sulfate, and 400-840 mM ammonium sulfate