5SCL

Structure of liver pyruvate kinase in complex with anthraquinone derivative 1

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	2020-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9705
Spacegroup name	C 1 2 1
Unit cell lengths	206.875, 112.269, 187.907
Unit cell angles	90.00, 92.32, 90.00

Refinement procedure

Resolution	187.750 - 2.134
R-factor	0.1996
Rwork	0.198
R-free	0.22210
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]	187.753	187.753	2.281
High resolution limit [Å]	2.135	6.409	2.135
Rmerge	0.154	0.061	1.381
Rpim	0.063	0.025	0.567
Total number of observations	1262082
Number of reflections	180691	9035	9036
<I/σ(I)>	8.4	20.4	1.6
Completeness [%]	93.8
Redundancy	7	6.9	6.9
CC(1/2)	0.995	0.996	0.541

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