8F5F

human branched chain ketoacid dehydrogenase kinase in complex with inhibitors

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	2019-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 2 2
Unit cell lengths	118.370, 118.370, 156.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.670 - 3.149
R-factor	0.261
Rwork	0.259
R-free	0.30070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e01
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.670	3.227
High resolution limit [Å]	3.149	3.149
Rpim	0.032	0.586
Number of reflections	18569	751
<I/σ(I)>	17.7	1.6
Completeness [%]	93.3
Redundancy	13.1
CC(1/2)	1.000	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium sulfate and 17-22% PEG-3350