7FRV

Structure of liver pyruvate kinase in complex with allosteric modulator 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-04-27
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.96803
Spacegroup name	C 1 2 1
Unit cell lengths	208.043, 112.707, 188.415
Unit cell angles	90.00, 91.59, 90.00

Refinement procedure

Resolution	188.340 - 2.004
R-factor	0.2075
Rwork	0.206
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
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]	188.342	188.342	2.122
High resolution limit [Å]	2.005	5.825	2.005
Rmerge	0.086	0.034	1.286
Rpim	0.036	0.015	0.519
Total number of observations	1653259
Number of reflections	243179	12158	12159
<I/σ(I)>	12.1	33.4	1.5
Completeness [%]	95.8
Redundancy	6.8	6.3	7.1
CC(1/2)	0.999	0.999	0.595

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