8RF8

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL6 refined against the anomalous diffraction data

This is a non-PDB format compatible entry.

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	2023-07-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.834, 36.834, 140.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.640 - 1.120
R-factor	0.1955
Rwork	0.193
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.250
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]	35.640	1.800	1.144
High resolution limit [Å]	1.120	1.770	1.125
Rmerge	0.084	0.155	3.048
Rmeas	0.086	0.176	3.138
Rpim	0.018	0.079	0.730
Number of reflections	37308	361	1866
<I/σ(I)>	12.1	7.9
Completeness [%]	98.0	74
Redundancy	21.7	4.7	18
CC(1/2)	0.997	0.971	0.538

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.