8CRF

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data

Replaces:  8ASQ

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	2021-07-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.705, 36.705, 141.491
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.580 - 1.150
R-factor	0.193
Rwork	0.192
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.297
Data reduction software	xia2
Data scaling software	xia2
Refinement software	PHENIX ((1.20.1-4487-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.580	2.950	1.190
High resolution limit [Å]	1.150	2.900	1.150
Rpim		0.045	0.461
Number of reflections	35543	103	3461
<I/σ(I)>	9.77
Completeness [%]	96.6	95.4	100
Redundancy	8.8	3.7	8
CC(1/2)	0.997	0.989	0.560

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