7P35

Structure of the SARS-CoV-2 3CL protease in complex with rupintrivir

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	45.023, 54.024, 114.067
Unit cell angles	90.00, 100.77, 90.00

Refinement procedure

Resolution	56.091 - 2.256
Rwork	0.200
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SARS-CoV-2 3CL protease
RMSD bond length	0.006
RMSD bond angle	1.471
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.091	2.295
High resolution limit [Å]	2.256	2.256
Number of reflections	21599	1085
<I/σ(I)>	9.6
Completeness [%]	84.4
Redundancy	2.5
CC(1/2)	0.998	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Triammonium citrate, PEG 3350