9DI9

Rat branched chain ketoacid dehydrogenase kinase in complex with inhibitor

This is a non-PDB format compatible entry.

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	2020-11-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	126.350, 126.350, 74.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.270 - 2.155
R-factor	0.2074
Rwork	0.206
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.840
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.350	2.292
High resolution limit [Å]	2.155	2.155
Rmerge	0.103	2.728
Rpim	0.030	0.761
Number of reflections	26167	1308
<I/σ(I)>	15.6	1.1
Completeness [%]	86.8	46
Redundancy	13.2	13.5
CC(1/2)	0.999	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	16% PEG-3350 and 8% tacsimate pH 6.0 (Hampton Research). Fully grown crystals were soaked overnight in a solution of 8% tacsimate pH 6.0, 25% PEG-3350, 50 mM KCl, 50 mM MgCl2, 2 mM ADP, 20% glycerol, 5% DMSO, and 1.5 mM 6 (PF-07328948) and flash frozen in liquid nitrogen