5N5O

Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-cyclopropylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (Cinnamoyl-cyclopropylalanine-GlnLactam-CO-CO-NH-benzyl)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9919
Spacegroup name	C 1 2 1
Unit cell lengths	109.165, 81.873, 53.499
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	43.830 - 2.000
R-factor	0.19512
Rwork	0.192
R-free	0.25152
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SARS-CoV main protease
RMSD bond length	0.018
RMSD bond angle	1.908
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.830	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.507
Rpim	0.039	0.331
Number of reflections	30329	4358
<I/σ(I)>	10.5	2.4
Completeness [%]	98.3	97.4
Redundancy	3.3	3.3
CC(1/2)	0.997	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	6 - 8% polyethylene glycol 6000, 0.1 M MES, pH 6.0