7FS6

Structure of liver pyruvate kinase in complex with allosteric modulator 18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1.000032
Spacegroup name	C 1 2 1
Unit cell lengths	210.687, 117.240, 188.527
Unit cell angles	90.00, 89.58, 90.00

Refinement procedure

Resolution	105.340 - 2.241
R-factor	0.2511
Rwork	0.250
R-free	0.27530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
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]	105.341	105.341	2.500
High resolution limit [Å]	2.241	7.137	2.241
Rmerge	0.134	0.052	0.997
Rpim	0.055	0.021	0.408
Total number of observations	963322
Number of reflections	138075	6903	6905
<I/σ(I)>	6.3	14.1	2
Completeness [%]	90.2
Redundancy	7	6.9	6.8
CC(1/2)	0.996	0.996	0.911

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