6XHL

Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-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	2000-04-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	55.770, 98.490, 59.630
Unit cell angles	90.00, 108.31, 90.00

Refinement procedure

Resolution	56.610 - 1.471
R-factor	0.2045
Rwork	0.203
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uk3
RMSD bond length	0.008
RMSD bond angle	0.980
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]	56.600	1.599
High resolution limit [Å]	1.471	1.471
Rmerge	0.047	0.598
Rmeas	0.056	0.777
Rpim	0.030	0.488
Number of reflections	76744	3839
<I/σ(I)>	12.6	1.5
Completeness [%]	74.2
Redundancy	3.3
CC(1/2)	0.999	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	Precipitant: 10.0 %w/v (8.0 uL of stock 50.0 %w/v) PEG 6000; Buffer: 0.1 M (4.0 uL of stock 1.0 M) MES (pH 6.00); Additive: 0.0 %v/v (0.0 uL of stock 100.0 %v/v) Dimethyl sulfoxide; Additive: 10.0 % w/v (5.0 uL of stock 80.0 % w/v) Glycerol