8RFD

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL2 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	36.842, 36.842, 141.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.650 - 1.130
R-factor	0.174
Rwork	0.173
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.157
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]	35.651	1.830	1.153
High resolution limit [Å]	1.130	1.800	1.133
Rmerge	0.109	0.175	2.384
Rmeas	0.113		2.470
Rpim	0.027	0.112	0.631
Number of reflections	37218	458	1840
<I/σ(I)>	11.3	5.7
Completeness [%]	99.5	95.2	100
Redundancy	17.2	3.1	13.9
CC(1/2)	0.997	0.937	0.464

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.