8RF4

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 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	36.958, 36.958, 141.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.760 - 1.110
R-factor	0.1878
Rwork	0.186
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.240
Data reduction software	XDS (Jan 10, 2022 BUILT=20220820)
Data scaling software	Aimless (0.7.9)
Refinement software	PHENIX ((1.20.1-4487-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.760	1.800	1.127
High resolution limit [Å]	1.107	1.770	1.107
Rmerge	0.153	0.272	6.082
Rmeas	0.156	0.303	6.246
Rpim	0.032	0.131	1.385
Number of reflections	38471	340	1831
<I/σ(I)>	10.3
Completeness [%]	95.4	71.7	92.6
Redundancy	24	5.2	19.6
CC(1/2)	0.994	0.933	0.393

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.