8RFC

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 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	2023-07-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.827, 36.827, 142.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.650 - 1.100
R-factor	0.1792
Rwork	0.178
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.324
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]	35.650	1.830	1.115
High resolution limit [Å]	1.096	1.800	1.096
Rmerge	0.121	0.343	3.818
Rmeas	0.124		3.944
Rpim	0.026	0.104	0.976
Number of reflections	41291	471	2034
<I/σ(I)>	12	1.1
Completeness [%]	99.6	97.5
Redundancy	20.9	11.2	16.3
CC(1/2)	0.996	0.934

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.