8CRM

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data

Replaces:  8AZ9

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	2021-08-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	P 43 21 2
Unit cell lengths	36.817, 36.817, 141.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.630 - 1.420
R-factor	0.1797
Rwork	0.178
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.278
Data reduction software	xia2
Data scaling software	xia2
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.630	2.950	1.442
High resolution limit [Å]	1.417	2.900	1.417
Rpim	0.019		0.276
Number of reflections	19328	57	926
<I/σ(I)>	18.3	5.9	2.2
Completeness [%]	99.6	49.1
Redundancy	7.1
CC(1/2)	1.000	0.920	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3,350
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3,350
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3,350