5SCG

Structure of liver pyruvate kinase in complex with anthraquinone derivative 101

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	207.968, 113.098, 188.628
Unit cell angles	90.00, 91.73, 90.00

Refinement procedure

Resolution	188.540 - 1.937
R-factor	0.2016
Rwork	0.200
R-free	0.22920
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.920
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]	188.542	188.542	2.073
High resolution limit [Å]	1.937	5.773	1.937
Rmerge	0.066	0.026	1.311
Rpim	0.027	0.010	0.524
Total number of observations	1757741
Number of reflections	250086	12504	12504
<I/σ(I)>	14.7	46.8	1.4
Completeness [%]	94.8
Redundancy	7	6.8	7.1
CC(1/2)	0.999	0.999	0.597

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