6FV1

Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-21
Detector	RAYONIX MX225-HS
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	133.862, 211.327, 118.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.240 - 2.300
R-factor	0.19683
Rwork	0.195
R-free	0.23116
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Crystal structure of human coronavirus NL63 main protease
RMSD bond length	0.022
RMSD bond angle	2.100
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.240	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.536
Rmeas	0.067
Rpim	0.030	0.262
Number of reflections	74507	10793
<I/σ(I)>	20.4	3.3
Completeness [%]	99.9	100
Redundancy	5	5
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1 M lithium sulfate monohydrate, 0.1 M sodium citrate tribasic dihydrate, 25% PEG 1,000, 15% glycerol, pH 6.0.