5SCJ

Structure of liver pyruvate kinase in complex with anthraquinone derivative 106

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	208.143, 113.061, 188.959
Unit cell angles	90.00, 91.54, 90.00

Refinement procedure

Resolution	188.890 - 2.354
R-factor	0.2199
Rwork	0.218
R-free	0.25300
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (16-JUL-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	188.891	188.891	2.634
High resolution limit [Å]	2.354	7.809	2.354
Rmerge	0.147	0.040	1.373
Rpim	0.060	0.016	0.568
Total number of observations	714710
Number of reflections	102770	5138	5138
<I/σ(I)>	8.9	26.6	1.7
Completeness [%]	88.4
Redundancy	7	7.2	6.8
CC(1/2)	0.998	0.999	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	100 mM HEPES/MOPS, 10% PEG8000, 20% ethylene glycol, 10 mM phenylalanine, 20 mM sodium oxalate