5SCH

Structure of liver pyruvate kinase in complex with anthraquinone derivative 100

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	2020-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	209.023, 113.386, 189.604
Unit cell angles	90.00, 91.33, 90.00

Refinement procedure

Resolution	40.730 - 2.089
R-factor	0.2149
Rwork	0.213
R-free	0.24600
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]	189.553	189.553	2.333
High resolution limit [Å]	2.089	6.560	2.089
Rmerge	0.098	0.027	1.192
Rpim	0.039	0.011	0.481
Total number of observations	1230177
Number of reflections	173394	8670	8670
<I/σ(I)>	12	38.8	1.6
Completeness [%]	93.5
Redundancy	7.1	7	6.9
CC(1/2)	0.999	0.999	0.655

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