7FS9

Structure of liver pyruvate kinase in complex with allosteric modulator 22

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	208.830, 112.994, 189.086
Unit cell angles	90.00, 91.18, 90.00

Refinement procedure

Resolution	104.390 - 1.721
R-factor	0.1942
Rwork	0.193
R-free	0.21110
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]	104.393	104.393	1.857
High resolution limit [Å]	1.721	5.076	1.721
Rmerge	0.067	0.035	0.852
Rpim	0.034	0.018	0.469
Total number of observations	1787620
Number of reflections	368434	18421	18422
<I/σ(I)>	10.9	29.5	1.5
Completeness [%]	95.7
Redundancy	4.9	4.6	4.3
CC(1/2)	0.998	0.998	0.659

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