5SDT

Structure of liver pyruvate kinase in complex with anthraquinone derivative 15

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	2019-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	207.459, 112.335, 188.148
Unit cell angles	90.00, 91.71, 90.00

Refinement procedure

Resolution	188.060 - 1.944
R-factor	0.1978
Rwork	0.197
R-free	0.22290
Structure solution method	MR
RMSD bond length	0.008
RMSD bond angle	0.920
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]	188.064	188.064	2.038
High resolution limit [Å]	1.945	5.735	1.945
Rmerge	0.086	0.028	1.299
Rpim	0.035	0.011	0.512
Total number of observations	1755052
Number of reflections	252169	12607	12608
<I/σ(I)>	13.3	43.9	1.5
Completeness [%]	85.5
Redundancy	7	7.2	7.4
CC(1/2)	0.999	1.000	0.639

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