7FSC

Structure of liver pyruvate kinase in complex with allosteric modulator 42

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	209.159, 113.004, 189.435
Unit cell angles	90.00, 91.14, 90.00

Refinement procedure

Resolution	104.560 - 1.855
R-factor	0.1996
Rwork	0.198
R-free	0.22210
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]	104.559	104.559	2.031
High resolution limit [Å]	1.855	5.558	1.855
Rmerge	0.081	0.027	0.827
Rpim	0.049	0.016	0.498
Total number of observations	1039863
Number of reflections	282026	14100	14102
<I/σ(I)>	9.8	28.3	1.6
Completeness [%]	94.8
Redundancy	3.7	3.6	3.7
CC(1/2)	0.999	0.999	0.624

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