7ZV7

Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57

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	2022-02-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	C 1 2 1
Unit cell lengths	112.457, 54.189, 45.701
Unit cell angles	90.00, 99.49, 90.00

Refinement procedure

Resolution	45.080 - 1.336
R-factor	0.2021
Rwork	0.201
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5rgs
RMSD bond length	0.008
RMSD bond angle	1.010
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]	45.080	1.359
High resolution limit [Å]	1.336	1.336
Rmerge	0.028	0.465
Rmeas	0.019	0.572
Rpim	0.034	0.328
Number of reflections	57524	2972
<I/σ(I)>	18	2.1
Completeness [%]	94.2
Redundancy	3
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.05 M Ammonium sulfate, 0.1 M Sodium Citrate, 15 % (w/v) PEG8000