8TBU

Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator Compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	110.323, 122.845, 378.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.350
R-factor	0.2038
Rwork	0.202
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.675
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.880	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.080	0.535
Number of reflections	213360	20443
<I/σ(I)>	23.8	3.9
Completeness [%]	99.6
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10 mM MnSO4, 50 mM MES/KOH pH 6.5, 10 %(w/v) PEG 8000