21TI

Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Remdesivir Nucleotides at Product Strand Positions -3 and -5 (C2S4 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	63.361, 76.929, 150.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.810 - 2.220
R-factor	0.2063
Rwork	0.204
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.914
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	2.290
High resolution limit [Å]	2.210	4.760	2.210
Rmerge	0.066	0.035	0.754
Rmeas	0.073	0.039	0.837
Rpim	0.032	0.017	0.356
Total number of observations	183191
Number of reflections	36619	3858	3572
<I/σ(I)>	12.3
Completeness [%]	99.4	98.3	99
Redundancy	5	5	4.7
CC(1/2)	0.989	0.998	0.787

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