7LZT

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	113.398, 52.995, 46.615
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	34.630 - 1.550
R-factor	0.1693
Rwork	0.168
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.790	47.790	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.093	0.049	1.349
Total number of observations	270384	1696	13666
Number of reflections	39266	267	1923
<I/σ(I)>	10.5	30.6	1.7
Completeness [%]	100.0	99.6	100
Redundancy	6.9	6.4	7.1
CC(1/2)	0.998	0.998	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.5 M ammonium sulfate, 100 mM MES