8RF2

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 1E7 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	36.360, 36.360, 140.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.200 - 1.440
R-factor	0.167
Rwork	0.164
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX ((1.20.1-4487-0000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.200	1.830	1.460
High resolution limit [Å]	1.440	1.800	1.440
Rmerge	0.151	0.230	1.711
Rmeas	0.154		1.748
Rpim	0.032	0.098	0.357
Number of reflections	18158	455	826
<I/σ(I)>	11.8
Completeness [%]	99.7	95.8
Redundancy	23.6	6.2	22.9
CC(1/2)	0.991	0.962	0.732

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.