7FRX

Structure of liver pyruvate kinase in complex with allosteric modulator 5

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	208.844, 113.199, 189.150
Unit cell angles	90.00, 90.99, 90.00

Refinement procedure

Resolution	189.120 - 1.847
R-factor	0.2009
Rwork	0.200
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.870
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]	104.406	104.406	1.958
High resolution limit [Å]	1.847	5.451	1.847
Rmerge	0.060	0.023	1.062
Rpim	0.024	0.010	0.425
Total number of observations	2101452
Number of reflections	297993	14899	14900
<I/σ(I)>	16.1	50.5	1.6
Completeness [%]	85.9
Redundancy	7.1	6.9	7.1
CC(1/2)	0.999	0.999	0.746

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