9AT6

Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	55.237, 98.287, 58.911
Unit cell angles	90.00, 107.89, 90.00

Refinement procedure

Resolution	49.140 - 1.400
R-factor	0.146
Rwork	0.145
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.140	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.048	0.983
Rmeas	0.051	1.075
Rpim	0.019	0.429
Total number of observations	808746	35314
Number of reflections	116866	5729
<I/σ(I)>	16.5	1.8
Completeness [%]	99.6
Redundancy	6.9	6.2
CC(1/2)	1.000	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 20 mM sodium potassium phosphate