5SCE

Structure of liver pyruvate kinase in complex with anthraquinone derivative 55

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	2020-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	208.154, 113.098, 189.301
Unit cell angles	90.00, 91.49, 90.00

Refinement procedure

Resolution	104.040 - 2.147
R-factor	0.2075
Rwork	0.206
R-free	0.23570
Structure solution method	MR
RMSD bond length	0.009
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]	104.042	104.042	2.369
High resolution limit [Å]	2.148	6.729	2.148
Rmerge	0.089	0.030	1.149
Rpim	0.036	0.012	0.467
Total number of observations	1118580
Number of reflections	159834	7992	7992
<I/σ(I)>	11.8	35.9	1.6
Completeness [%]	89.4
Redundancy	7	6.9	6.8
CC(1/2)	0.999	0.999	0.658

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