8UIA

Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365097A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-31
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	67.655, 99.263, 103.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.900 - 1.750
R-factor	0.1717
Rwork	0.171
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.929
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.060	0.318
Rmeas	0.065	0.343
Rpim	0.024	0.127
Number of reflections	69712	3329
<I/σ(I)>	16.6
Completeness [%]	98.6
Redundancy	7.4
CC(1/2)	1.000	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.02M CaCl2, 30% MPD, 01 M sodium acetate, pH 4.6 Crystals grew over night with seeding and were left to grow for up to two days before they were harvested