7TEL

SARS-CoV-2 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-N-(3-chloro-5-fluorobenzyl)-2-(isoquinolin-4-yl)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	2021-10-17
Detector	RAYONIX MX-300
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	115.289, 53.897, 44.514
Unit cell angles	90.00, 100.76, 90.00

Refinement procedure

Resolution	43.730 - 2.400
R-factor	0.2022
Rwork	0.199
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.010
RMSD bond angle	1.028
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.730	2.500
High resolution limit [Å]	2.400	2.400
Number of reflections	10470	924
<I/σ(I)>	15.85
Completeness [%]	98.5
Redundancy	6.9
CC(1/2)	0.970	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3350