7IQF

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal Apo09 (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	36.786, 36.786, 142.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.740 - 1.450
R-factor	0.20895
Rwork	0.207
R-free	0.24675
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.557
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.790	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.058	3.159
Rmeas	0.061	3.300
Rpim	0.018	0.945
Total number of observations	212689	10961
Number of reflections	18432	915
<I/σ(I)>	14.1	0.2
Completeness [%]	100.0
Redundancy	11.5	12
CC(1/2)	1.000	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.