8CRK

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data

Replaces:  8AYW

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	2021-07-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	36.524, 36.524, 141.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.500 - 1.100
R-factor	0.167
Rwork	0.168
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.396
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]	36.520	2.950	1.100
High resolution limit [Å]	1.040	2.900	1.040
Rpim		0.055
Number of reflections	85622	70	11714
<I/σ(I)>	10.18
Completeness [%]	96.9	63.1
Redundancy	5.65
CC(1/2)	1.000	0.990	0.170

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