7FS5

Structure of liver pyruvate kinase in complex with allosteric modulator 17

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)	0.97624
Spacegroup name	C 1 2 1
Unit cell lengths	209.747, 113.236, 189.399
Unit cell angles	90.00, 90.62, 90.00

Refinement procedure

Resolution	189.390 - 2.182
R-factor	0.21
Rwork	0.209
R-free	0.23430
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]	104.867	104.867	2.303
High resolution limit [Å]	2.182	6.206	2.182
Rmerge	0.095	0.030	1.451
Rpim	0.038	0.012	0.569
Total number of observations	1463474
Number of reflections	205160	10256	10260
<I/σ(I)>	12.1	38.8	1.4
Completeness [%]	95.2
Redundancy	7.1	7.1	7.4
CC(1/2)	0.999	0.999	0.562

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