9M3T

Crystal structure of human pyruvate dehydrogenase kinase isoform 2 in complex with ATP competitive inhibitor 22

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 64
Unit cell lengths	106.570, 106.570, 85.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.150 - 2.080
R-factor	0.1759
Rwork	0.174
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.878
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.19rc4_4035: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.150	2.140
High resolution limit [Å]	2.080	2.080
Rmerge	0.161	1.448
Rmeas	0.165	1.484
Rpim	0.037	0.324
Total number of observations	684879	54750
Number of reflections	33296	2623
<I/σ(I)>	12.1	2.4
Completeness [%]	100.0
Redundancy	20.6	20.9
CC(1/2)	0.995	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6