5SC9

Structure of liver pyruvate kinase in complex with anthraquinone derivative 29

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	2019-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	208.273, 112.676, 187.899
Unit cell angles	90.00, 91.34, 90.00

Refinement procedure

Resolution	187.850 - 1.685
R-factor	0.1956
Rwork	0.195
R-free	0.21630
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.890
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]	187.848	187.848	1.777
High resolution limit [Å]	1.693	4.814	1.693
Rmerge	0.121	0.064	1.790
Rpim	0.050	0.027	0.695
Total number of observations	2937017
Number of reflections	426322	21316	21315
<I/σ(I)>	9.8	23.4	1.5
Completeness [%]	95.9
Redundancy	6.9	6.4	7.6
CC(1/2)	0.994	0.991	0.307

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