8F4Q

rat branched chain ketoacid dehydrogenase kinase in complex with inhibtors

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	2018-10-17
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1
Spacegroup name	P 64 2 2
Unit cell lengths	111.670, 111.670, 139.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.660 - 2.151
R-factor	0.2355
Rwork	0.234
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e00
RMSD bond length	0.008
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.700	2.305
High resolution limit [Å]	2.150	2.154
Rpim	0.017	0.611
Number of reflections	22708	1136
<I/σ(I)>	22.6
Completeness [%]	88.0
Redundancy	18.6
CC(1/2)	1.000	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH 5.4, 0.2 M magnesium chloride, and 10% PEG-3350