7X6J

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.723, 82.206, 51.541
Unit cell angles	90.00, 114.18, 90.00

Refinement procedure

Resolution	22.630 - 1.500
R-factor	0.1809
Rwork	0.180
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.100	0.050	1.009
Rmeas	0.108	0.054	1.133
Rpim	0.041	0.021	0.502
Total number of observations	374206
Number of reflections	58273	5865	5740
<I/σ(I)>	7.4
Completeness [%]	98.6	98	96.6
Redundancy	6.4	6.7	4.8
CC(1/2)		0.996	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH 5.5-6.5, 5-25% PEG6000, 3% DMSO