21TK

Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Two Remdesivir Nucleotides Posing between Product Strand Positions -4/-5 and -6/-7, respectively (C3S6 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	62.234, 76.793, 154.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.170 - 1.900
R-factor	0.1942
Rwork	0.193
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.851
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.065	0.042	0.632
Rmeas	0.072	0.046	0.726
Rpim	0.030	0.019	0.347
Total number of observations	314516
Number of reflections	57002	6174	4463
<I/σ(I)>	12.9
Completeness [%]	96.4	98.7	76.6
Redundancy	5.5	5.4	3.9
CC(1/2)	0.996	0.998	0.754

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