9I1S

Crystal structure of the SARS-CoV-2 helicase NSP13 in complex with myricetin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	59.327, 70.632, 86.149
Unit cell angles	103.11, 96.10, 112.15

Refinement procedure

Resolution	35.630 - 2.090
R-factor	0.2161
Rwork	0.215
R-free	0.24120
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.768
Data reduction software	autoPROC (1.1.7)
Data scaling software	autoPROC (1.1.7)
Phasing software	REFMAC (5.8.0425)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.615	2.124
High resolution limit [Å]	2.088	2.088
Rmerge	0.067	0.642
Rmeas	0.077	0.812
Rpim	0.038	0.490
Number of reflections	67228	3108
<I/σ(I)>	11.9	2.4
Completeness [%]	91.8	85.2
Redundancy	3.8	2.6
CC(1/2)	0.997	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	16 % Ethylene Glycol, 8 % PEG 8000, 0.05 M Na HEPES, 0.05 M MOPS, 0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 9 % MPD