7FRW

Structure of liver pyruvate kinase in complex with allosteric modulator 4

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	2019-05-18
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	208.144, 112.752, 188.438
Unit cell angles	90.00, 91.41, 90.00

Refinement procedure

Resolution	104.040 - 1.737
R-factor	0.2031
Rwork	0.202
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.850
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]	99.134	99.134	1.890
High resolution limit [Å]	1.748	5.292	1.748
Rmerge	0.060	0.033	1.074
Rpim	0.025	0.014	0.432
Total number of observations	2259735
Number of reflections	322292	16114	16116
<I/σ(I)>	14.2	37.5	1.7
Completeness [%]	94.5
Redundancy	7	6.5	6.9
CC(1/2)	0.999	0.998	0.621

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