8RF3

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7G3 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	2023-07-21
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.821, 36.821, 140.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.620 - 1.230
R-factor	0.1784
Rwork	0.176
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.417
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]	35.623	1.830	1.248
High resolution limit [Å]	1.227	1.800	1.227
Rmerge	0.162	1.676	5.576
Rmeas	0.166		5.694
Rpim	0.035	0.798	1.140
Number of reflections	29312	404	1417
<I/σ(I)>	10.1	0.6
Completeness [%]	99.4	83.8	100
Redundancy	24.5	5	24.7
CC(1/2)		0.351

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.