5SCF

Structure of liver pyruvate kinase in complex with anthraquinone derivative 99

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	2020-08-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	207.193, 112.922, 188.595
Unit cell angles	90.00, 92.15, 90.00

Refinement procedure

Resolution	188.460 - 2.185
R-factor	0.2073
Rwork	0.206
R-free	0.23810
Structure solution method	MR
RMSD bond length	0.009
RMSD bond angle	0.950
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]	103.523	103.523	2.433
High resolution limit [Å]	2.185	6.921	2.185
Rmerge	0.099	0.034	1.252
Rpim	0.040	0.014	0.512
Total number of observations	1030670
Number of reflections	145380	7268	7270
<I/σ(I)>	11.6	34.3	1.6
Completeness [%]	93.8
Redundancy	7.1	7	6.9
CC(1/2)	0.999	0.999	0.673

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