29QI

Crystal structure of Parechovirus A1 RdRP in in/down conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	52.926, 104.241, 104.981
Unit cell angles	90.00, 95.19, 90.00

Refinement procedure

Resolution	29.150 - 1.800
R-factor	0.185
Rwork	0.183
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.650	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.227	2.087
Rmeas	0.248	2.309
Rpim	0.097	0.959
Number of reflections	51325	2467
<I/σ(I)>	6.3	0.8
Completeness [%]	97.7	84.03
Redundancy	6	5.3
CC(1/2)	0.984	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	100 mM HEPES-KOH pH 7.5; 100mM CaCl2, 12% (w/v) PEG 3350; 2.7% (v/v) propan-2-ol