5NH0

Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide tert-Butyl ((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)b- utan-2-yl)carbamate (tert-butyl -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	2014-02-20
Detector	RAYONIX MX225HE
Wavelength(s)	0.91841
Spacegroup name	C 2 2 21
Unit cell lengths	133.650, 211.290, 118.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.890 - 2.350
R-factor	0.19205
Rwork	0.190
R-free	0.23196
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HCoV-NL63 main protease
RMSD bond length	0.018
RMSD bond angle	1.937
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.280	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.076	0.458
Rpim	0.038	0.250
Number of reflections	68423	9796
<I/σ(I)>	11.5	3
Completeness [%]	98.2	97.2
Redundancy	4.4	3.8
CC(1/2)	0.996	0.873

Crystallization Conditions

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