5SC8

Structure of liver pyruvate kinase in complex with anthraquinone derivative 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	207.979, 112.463, 188.706
Unit cell angles	90.00, 91.31, 90.00

Refinement procedure

Resolution	188.660 - 1.770
R-factor	0.2015
Rwork	0.200
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
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]	103.963	103.962	1.958
High resolution limit [Å]	1.771	5.446	1.771
Rmerge	0.088	0.032	1.201
Rpim	0.035	0.013	0.489
Total number of observations	2072424
Number of reflections	295320	14765	14767
<I/σ(I)>	13.1	42	1.8
Completeness [%]	95.1
Redundancy	7	7.1	6.9
CC(1/2)	0.999	0.999	0.664

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