7MBI

Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979460
Spacegroup name	P 21 21 21
Unit cell lengths	73.020, 123.430, 139.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.140 - 2.150
R-factor	0.207
Rwork	0.204
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.014
RMSD bond angle	1.674
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.140	2.227
High resolution limit [Å]	2.150	2.150
Number of reflections	132051	6772
<I/σ(I)>	13.73
Completeness [%]	99.7
Redundancy	13.12
CC(1/2)	0.998	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	2 M Sodium citrate tribasic dihydrate 0.1 M Bis-Tris propane 8.5 20 % w/v PEG 3350