7ZV8

Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58

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	2022-02-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	P 1 21 1
Unit cell lengths	55.361, 53.982, 93.137
Unit cell angles	90.00, 104.84, 90.00

Refinement procedure

Resolution	90.030 - 1.937
R-factor	0.1937
Rwork	0.192
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (3-FEB-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.032	1.970
High resolution limit [Å]	1.937	1.937
Rmerge	0.052	0.341
Rmeas	0.066	0.441
Rpim	0.041	0.276
Number of reflections	37441	1854
<I/σ(I)>	10	2.2
Completeness [%]	94.0
Redundancy	2.2
CC(1/2)	0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MES pH 6.5, 12 %(w/v) PEG 20000