7ZV5

Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	C 1 2 1
Unit cell lengths	97.753, 83.137, 54.828
Unit cell angles	90.00, 117.14, 90.00

Refinement procedure

Resolution	19.300 - 1.999
R-factor	0.2031
Rwork	0.201
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5rgs
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.496	2.116
High resolution limit [Å]	1.999	1.999
Rmerge		0.518
Rmeas		0.690
Rpim		0.451
Number of reflections	18153	910
<I/σ(I)>	14.4
Completeness [%]	82.2
Redundancy	2.4
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Sodium nitrate, 0.1 M Bis-Tris propane pH 7.5 20 % (w/v) PEG 3350