8GXH

The crystal structure of SARS-CoV-2 main protease in complex with 14b

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	2022-09-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	95.846, 81.781, 54.484
Unit cell angles	90.00, 117.03, 90.00

Refinement procedure

Resolution	43.250 - 1.590
R-factor	0.1711
Rwork	0.170
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.250	43.250	1.640
High resolution limit [Å]	1.590	7.130	1.600
Rmerge	0.033	0.024	1.270
Rmeas	0.036	0.026	1.390
Number of reflections	49696	570	3562
<I/σ(I)>	25.1	75.86	1.43
Completeness [%]	99.4	96	96.8
Redundancy	6.668	6.075	6.117
CC(1/2)	1.000	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml