8RF6

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL5 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	36.794, 36.794, 141.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.600 - 1.080
R-factor	0.1844
Rwork	0.183
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.413
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]	35.602	1.830	1.099
High resolution limit [Å]	1.080	1.800	1.081
Rmerge	0.102	0.139	3.650
Rmeas	0.105	0.145	3.749
Rpim	0.022	0.042	0.844
Number of reflections	42597	476	2026
<I/σ(I)>	10.3	13.8
Completeness [%]	99.7	99
Redundancy	23.5	11	19.4
CC(1/2)		0.994	0.483

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.