7FS8

Structure of liver pyruvate kinase in complex with allosteric modulator 21

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	2021-10-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	206.748, 112.962, 187.947
Unit cell angles	90.00, 92.36, 90.00

Refinement procedure

Resolution	187.790 - 2.098
R-factor	0.2108
Rwork	0.209
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
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]	103.287	103.287	2.276
High resolution limit [Å]	2.098	6.529	2.098
Rmerge	0.112	0.036	1.620
Rpim	0.035	0.011	0.510
Total number of observations	1891926
Number of reflections	171866	8591	8595
<I/σ(I)>	12.6	37.1	1.6
Completeness [%]	94.8
Redundancy	11	11.1	11.1
CC(1/2)	0.999	1.000	0.638

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