29QH

Crystal structure of Parechovirus A1 RdRP in out/down conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-06
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	53.114, 103.918, 104.441
Unit cell angles	90.00, 95.11, 90.00

Refinement procedure

Resolution	47.150 - 2.000
R-factor	0.1728
Rwork	0.171
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.150	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.183	1.068
Rmeas	0.198	1.182
Rpim	0.075	0.491
Number of reflections	37268	2189
<I/σ(I)>	9.6	1.4
Completeness [%]	98.1	81.16
Redundancy	6.9	5.6
CC(1/2)	0.994	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM Hepes-KOH pH 8.0, 100 mM MgCl2, 17% (w/v) PEG 3350, 2.7% (v/v) propan-2-ol