7LMD

SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	CCD
Collection date	2020-11-22
Detector	RAYONIX MX-300
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	115.159, 54.341, 44.450
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	26.100 - 1.960
R-factor	0.19
Rwork	0.188
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.103	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.060	0.240
Rmeas	0.080	0.290
Rpim	0.040	0.160
Number of reflections	19327	1911
<I/σ(I)>	4.7	12.9
Completeness [%]	98.7	98.25
Redundancy	3.2
CC(1/2)	0.990	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350