7QZU

Structure of liver pyruvate kinase in complex with anthraquinone derivative 47

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	2019-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9587
Spacegroup name	C 1 2 1
Unit cell lengths	207.629, 112.593, 188.797
Unit cell angles	90.00, 91.58, 90.00

Refinement procedure

Resolution	188.720 - 1.964
R-factor	0.2027
Rwork	0.201
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qdn
RMSD bond length	0.008
RMSD bond angle	0.910
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]	188.725	188.725	2.130
High resolution limit [Å]	1.964	5.866	2.002
Rmerge	0.110	0.036	1.262
Rpim	0.045	0.015	0.496
Number of reflections	237404	11862	11864
<I/σ(I)>	11.3	32.5	1.6
Completeness [%]	94.9
Redundancy	6.9	6.7	7.5
CC(1/2)	0.998	0.999	0.634

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