7TEK

SARS-CoV-2 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-N-(3-chlorobenzyl)-2-(pyridin-3-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	114.843, 53.561, 44.958
Unit cell angles	90.00, 101.79, 90.00

Refinement procedure

Resolution	34.100 - 2.200
R-factor	0.2112
Rwork	0.208
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.008
RMSD bond angle	0.989
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]	34.100	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	13797	1371
<I/σ(I)>	26.62
Completeness [%]	99.4
Redundancy	3.7
CC(1/2)	0.990	0.640

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