7FS1

Structure of liver pyruvate kinase in complex with allosteric modulator 11

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	2020-10-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	209.423, 113.435, 190.136
Unit cell angles	90.00, 90.61, 90.00

Refinement procedure

Resolution	190.120 - 1.863
R-factor	0.2117
Rwork	0.211
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
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]	190.125	190.125	1.977
High resolution limit [Å]	1.863	5.362	1.863
Rmerge	0.057	0.024	1.186
Rpim	0.023	0.010	0.469
Total number of observations	2234234
Number of reflections	317044	15852	15853
<I/σ(I)>	15.8	52.1	1.4
Completeness [%]	95.7
Redundancy	7	6.8	7.4
CC(1/2)	0.999	0.999	0.679

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