21TJ

Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Two Remdesivir Nucleotides Posing between Product Strand Positions -4/-5 and -6/-7, respectively (C3S1o 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	61.930, 76.870, 155.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.960 - 2.030
R-factor	0.2101
Rwork	0.208
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.861
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	2.100
High resolution limit [Å]	2.030	4.370	2.030
Rmerge	0.072	0.042	0.554
Rmeas	0.082	0.048	0.640
Rpim	0.039	0.023	0.314
Total number of observations	205112
Number of reflections	47594	5082	4228
<I/σ(I)>	11.2
Completeness [%]	98.0	98.6	88.7
Redundancy	4.3	4	3.5
CC(1/2)	0.993	0.997	0.780

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