5SCB

Structure of liver pyruvate kinase in complex with anthraquinone derivative 28

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)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	207.633, 112.468, 188.257
Unit cell angles	90.00, 91.98, 90.00

Refinement procedure

Resolution	35.770 - 1.800
R-factor	0.1944
Rwork	0.193
R-free	0.21910
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.900
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]	103.754	103.754	1.974
High resolution limit [Å]	1.807	5.495	1.807
Rmerge	0.171	0.047	1.727
Rpim	0.070	0.019	0.677
Total number of observations	1983333
Number of reflections	282506	14124	14126
<I/σ(I)>	9.6	25.9	1.6
Completeness [%]	93.1
Redundancy	7	6.6	7.4
CC(1/2)	0.996	0.996	0.301

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