7IRE

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B08b (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	36.727, 36.727, 141.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.570 - 1.210
R-factor	0.22491
Rwork	0.224
R-free	0.24839
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.533
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]	36.730	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.087	2.490
Rmeas	0.091	2.603
Rpim	0.026	0.750
Total number of observations	353927	17498
Number of reflections	30766	1484
<I/σ(I)>	8	0.1
Completeness [%]	100.0
Redundancy	11.5	11.8
CC(1/2)	0.999	0.336

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.