6FV2

Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-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 MX-225
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	131.115, 211.044, 115.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.950
R-factor	0.19931
Rwork	0.197
R-free	0.24829
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure of human coronavirus NL63 main protease
RMSD bond length	0.014
RMSD bond angle	1.800
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	3.110
High resolution limit [Å]	2.950	2.950
Rmerge	0.112	0.569
Rmeas	0.123	0.627
Rpim	0.051	0.259
Number of reflections	33470	4925
<I/σ(I)>	13.1
Completeness [%]	98.1	99.8
Redundancy	5.6	5.8
CC(1/2)	0.994	0.808

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, pH 6.0.