5SKW

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1272494722

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	2021-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	67.912, 67.484, 138.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.220 - 2.093
R-factor	0.2005
Rwork	0.197
R-free	0.26710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7qgi
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.223	69.223	2.324
High resolution limit [Å]	2.093	7.407	2.093
Rmeas	0.245	0.068	1.400
Rpim	0.094	0.027	0.521
Total number of observations	126751	5578	6872
Number of reflections	19373
<I/σ(I)>	7	18.8	1.5
Completeness [%]	91.7	99.9	62.7
Redundancy	6.5	5.8	7.1
CC(1/2)	0.993	0.998	0.634

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