6XHN

Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2020-06-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	55.880, 98.740, 60.030
Unit cell angles	90.00, 108.74, 90.00

Refinement procedure

Resolution	56.850 - 1.377
R-factor	0.2232
Rwork	0.222
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uj1
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.850	1.466
High resolution limit [Å]	1.377	1.377
Rmerge	0.057	0.900
Number of reflections	99039	4953
<I/σ(I)>	11.6
Completeness [%]	77.9
Redundancy	3.4
CC(1/2)	0.998	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	Buffer: 0.1 M (4.0 uL of stock 1.0 M) Sodium/Potassium Phosphate (pH 6.20) Precipitant: 0.01 M (0.4 uL of stock 1.0 M) TCEP Salt: 0.2 M (1.6 uL of stock 5.0 M) Sodium chloride Precipitant: 10.0 %w/v (8.0 uL of stock 50.0 %w/v) PEG 8000