8XFD

Crystal structure of pyruvate kinase tetramer in complex with allosteric activator, Mitapivat (MTPV, AG-348)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	P 1
Unit cell lengths	84.930, 86.962, 91.554
Unit cell angles	76.78, 66.88, 80.22

Refinement procedure

Resolution	54.430 - 2.100
R-factor	0.2333
Rwork	0.232
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.320	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.054	0.102
Rmeas	0.076	0.145
Rpim	0.054	0.102
Number of reflections	131759	6456
<I/σ(I)>	7.4	4.6
Completeness [%]	96.6	94.8
Redundancy	2
CC(1/2)	0.965	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	0.2M Magnesium formate dihydrate, 20% w/v Polyethylene glycol 3350