7IDL

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal D12 (dataset 1) from the KIT 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	2023-05-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	36.574, 36.574, 141.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.420 - 2.190
R-factor	0.1899
Rwork	0.179
R-free	0.38070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.781
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.570	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.543	3.418
Rmeas	0.569	3.570
Rpim	0.167	1.018
Total number of observations	63510	3165
Number of reflections	5576	266
<I/σ(I)>	1.4	0.1
Completeness [%]	100.0
Redundancy	11.4	11.9
CC(1/2)	0.932	0.143

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.