7FS0

Structure of liver pyruvate kinase in complex with allosteric modulator 8

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	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	209.002, 113.344, 189.484
Unit cell angles	90.00, 91.12, 90.00

Refinement procedure

Resolution	189.450 - 2.412
R-factor	0.2207
Rwork	0.219
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
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]	189.448	189.448	2.594
High resolution limit [Å]	2.412	7.118	2.412
Rmerge	0.143	0.050	1.384
Rpim	0.058	0.020	0.540
Total number of observations	969097
Number of reflections	136141	6806	6807
<I/σ(I)>	8.7	25.2	1.5
Completeness [%]	93.5
Redundancy	7.1	7.2	7.6
CC(1/2)	0.998	0.999	0.658

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