7LME

SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide

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	44.448, 53.752, 114.802
Unit cell angles	90.00, 101.98, 90.00

Refinement procedure

Resolution	43.720 - 2.100
R-factor	0.1829
Rwork	0.180
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.007
RMSD bond angle	0.839
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]	43.720	2.179
High resolution limit [Å]	2.100	2.100
Rmerge	0.140	0.830
Rmeas	0.150	0.910
Rpim	0.050	0.370
Number of reflections	30873	3016
<I/σ(I)>	15.1	38.1
Completeness [%]	99.2	94.27
Redundancy	7.4
CC(1/2)	0.990	0.710

Crystallization Conditions

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