5SCI

Structure of liver pyruvate kinase in complex with anthraquinone derivative 105

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	207.651, 112.839, 188.356
Unit cell angles	90.00, 91.67, 90.00

Refinement procedure

Resolution	188.280 - 2.155
R-factor	0.2075
Rwork	0.206
R-free	0.22880
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]	188.276	188.276	2.331
High resolution limit [Å]	2.155	6.412	2.155
Rmerge	0.087	0.028	1.267
Rpim	0.035	0.011	0.509
Total number of observations	1289154
Number of reflections	182573	9128	9130
<I/σ(I)>	12.2	38.5	1.5
Completeness [%]	93.8
Redundancy	7.1	6.9	7.2
CC(1/2)	0.999	0.999	0.647

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