5SCA

Structure of liver pyruvate kinase in complex with anthraquinone derivative 36

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	208.323, 112.521, 188.732
Unit cell angles	90.00, 91.75, 90.00

Refinement procedure

Resolution	188.640 - 1.918
R-factor	0.1932
Rwork	0.192
R-free	0.21630
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.910
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]	94.322	94.322	2.070
High resolution limit [Å]	1.928	5.617	1.928
Rmerge	0.135	0.057	1.506
Rpim	0.056	0.024	0.608
Total number of observations	1839934
Number of reflections	269514	13475	13476
<I/σ(I)>	9	22.2	1.5
Completeness [%]	95.7
Redundancy	6.8	6.4	7.1
CC(1/2)	0.994	0.994	0.379

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