5SCK

Structure of liver pyruvate kinase in complex with anthraquinone derivative 42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9119
Spacegroup name	C 1 2 1
Unit cell lengths	207.547, 112.035, 188.179
Unit cell angles	90.00, 91.21, 90.00

Refinement procedure

Resolution	188.140 - 1.717
R-factor	0.1951
Rwork	0.194
R-free	0.21700
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]	188.137	188.137	1.880
High resolution limit [Å]	1.717	5.255	1.717
Rmerge	0.083	0.033	0.979
Rpim	0.037	0.015	0.444
Total number of observations	1907492
Number of reflections	326725	16335	16337
<I/σ(I)>	11.7	32.2	1.7
Completeness [%]	95.4
Redundancy	5.8	5.5	5.7
CC(1/2)	0.998	0.999	0.667

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