7YDG

Crystal structure of human SARS2 catalytic domain with a disease related mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 43 21 2
Unit cell lengths	144.180, 144.180, 245.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.450 - 3.200
R-factor	0.2042
Rwork	0.203
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wle
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.180	49.180	3.320
High resolution limit [Å]	3.200	11.970	3.200
Rmerge	0.273	0.077	4.362
Rmeas	0.280	0.080	4.468
Rpim	0.062	0.021	0.964
Total number of observations	853392	15260	92999
Number of reflections	42890	946	4415
<I/σ(I)>	9.5	29.1	1
Completeness [%]	100.0	98.6	100
Redundancy	19.9	16.1	21.1
CC(1/2)	0.997	0.996	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Na citrate, PEG4000