7FS3

Structure of liver pyruvate kinase in complex with allosteric modulator 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.91788
Spacegroup name	C 1 2 1
Unit cell lengths	209.686, 113.230, 189.296
Unit cell angles	90.00, 91.71, 90.00

Refinement procedure

Resolution	189.210 - 1.655
R-factor	0.1965
Rwork	0.196
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.850
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]	189.212	189.212	1.808
High resolution limit [Å]	1.655	4.945	1.655
Rmerge	0.078	0.044	0.970
Rpim	0.039	0.023	0.433
Total number of observations	1984841
Number of reflections	400423	20021	20019
<I/σ(I)>	9.8	25.4	1.6
Completeness [%]	95.6
Redundancy	5	4.7	5.9
CC(1/2)	0.998	0.997	0.689

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