21TH

Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Remdesivir Nucleotides at Product Strand Positions -2 and -4 (C1S1 form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	63.160, 77.177, 153.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.400 - 2.230
R-factor	0.2037
Rwork	0.202
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.898
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.230	4.800	2.230
Rmerge	0.088	0.050	0.608
Rmeas	0.101	0.058	0.696
Rpim	0.050	0.029	0.333
Total number of observations	143165
Number of reflections	36262	3719	3311
<I/σ(I)>	9.1
Completeness [%]	97.4	93.8	90.2
Redundancy	3.9	3.6	3.8
CC(1/2)	0.991	0.996	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	283	0.17 M ammonium sulfate, 0.2125 M MES (pH 6.5), 25.5% (wt./vol.) PEG5000 monomethyl ether, and 15% (vol./vol.) glycerol