7X6K

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	44.857, 63.550, 107.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.390 - 2.340
R-factor	0.2342
Rwork	0.232
R-free	0.27040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.690	54.690	2.470
High resolution limit [Å]	2.340	7.400	2.340
Rmerge	0.167	0.038	1.259
Rmeas	0.178	0.040	1.337
Rpim	0.059	0.014	0.443
Total number of observations	116907	3910	17253
Number of reflections	13149	502	1931
<I/σ(I)>	12	32.5	2.6
Completeness [%]	96.9	99.6	100
Redundancy	8.9	7.8	8.9
CC(1/2)	0.996	0.999	0.726

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