9I51

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

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	59.310, 70.504, 85.206
Unit cell angles	103.10, 94.85, 112.74

Refinement procedure

Resolution	34.220 - 1.820
R-factor	0.1741
Rwork	0.173
R-free	0.20170
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.840
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]	62.379	1.849
High resolution limit [Å]	1.818	1.818
Rmerge	0.053	0.417
Rmeas	0.062	0.525
Rpim	0.033	0.316
Number of reflections	100197	5092
<I/σ(I)>	6.1	2.1
Completeness [%]	91.5
Redundancy	3.6
CC(1/2)	0.996	0.877

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