7LMF

SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-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	P 1 21 1
Unit cell lengths	44.535, 53.697, 114.746
Unit cell angles	90.00, 100.80, 90.00

Refinement procedure

Resolution	43.750 - 2.200
R-factor	0.1892
Rwork	0.186
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.007
RMSD bond angle	0.907
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]	43.750	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.130	0.790
Rmeas	0.140	0.860
Rpim	0.050	0.320
Number of reflections	27231	2691
<I/σ(I)>	14.1	33.4
Completeness [%]	99.5
Redundancy	7.5
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289.15	0.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350