5SMK

PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NSP14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	67.538, 68.093, 138.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.310 - 1.650
R-factor	0.1919
Rwork	0.191
R-free	0.21730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7qgi
RMSD bond length	0.009
RMSD bond angle	1.481
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.213	69.213	1.851
High resolution limit [Å]	1.655	5.807	1.655
Rmeas	0.139	0.051	1.170
Rpim	0.059	0.023	0.466
Total number of observations	215420	9087	12110
Number of reflections	39137
<I/σ(I)>	9.1	22.8	1.6
Completeness [%]	91.5	99.6	65.4
Redundancy	5.5	4.6	6.2
CC(1/2)	0.997	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic