8EGD

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	2017-11-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	111.960, 111.960, 137.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	96.960 - 2.047
R-factor	0.2405
Rwork	0.239
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e01
RMSD bond length	0.008
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.960	2.190
High resolution limit [Å]	2.047	2.047
Rmerge	0.062
Rpim	0.015	0.459
Number of reflections	24822	1241
<I/σ(I)>	26.9	1.8
Completeness [%]	85.2	52.1
Redundancy	19.1	21.2
CC(1/2)	1.000	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	100 mM sodium citrate pH 5.6, 800 mM lithium sulfate, and 750 mM ammonium sulfate