29QG

Crystal structure of Parechovirus A1 RdRP in complex with GTP

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	53.287, 104.316, 104.580
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	29.140 - 1.860
R-factor	0.1694
Rwork	0.167
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.087
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]	52.070	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.133	1.194
Rmeas	0.157	1.401
Rpim	0.082	0.727
Number of reflections	46569	2565
<I/σ(I)>	6.5	1.2
Completeness [%]	98.2	91.09
Redundancy	3.62	3.6
CC(1/2)	0.993	0.043

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100mM Hepes-KOH pH 7.5, 100mM CaCl2, 2.7% (v/v) propan-2-ol, 12% (w/v) PEG3350, 15% glycerol