8RF5

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7 refined against the anomalous diffraction data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-21
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.845, 36.845, 140.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.645 - 1.100
R-factor	0.1735
Rwork	0.172
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.227
Data reduction software	XDS (Jan 10, 2022 BUILT=20220820)
Data scaling software	Aimless (Version 0.7.9)
Refinement software	PHENIX ((1.20.1-4487-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.647	1.830	1.117
High resolution limit [Å]	1.098	1.800	1.098
Rmerge	0.267	0.295	3.850
Rmeas	0.273	0.316	3.951
Rpim	0.056	0.108	0.868
Number of reflections	40695	340	2017
<I/σ(I)>	7.2	9.7
Completeness [%]	99.6	73	100
Redundancy	23.4	7.9	19.8
CC(1/2)	0.988	0.922	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350.