9M3O

Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 8

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	98.880, 98.880, 110.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.585 - 1.762
R-factor	0.1782
Rwork	0.177
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.703
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.000	70.000	1.390
High resolution limit [Å]	1.310	3.940	1.310
Rmerge	0.100	0.032	1.777
Rmeas	0.109	0.035	1.860
Number of reflections	199622	9257	5851
<I/σ(I)>	6.68
Completeness [%]	80.3
Redundancy	13
CC(1/2)	0.999	0.999	0.023

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