8DGY

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	101.605, 57.953, 49.802
Unit cell angles	90.00, 112.32, 90.00

Refinement procedure

Resolution	24.530 - 1.650
R-factor	0.1656
Rwork	0.164
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.330	49.330	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.048	0.020	0.668
Total number of observations	113311	682	5048
Number of reflections	31215	206	1469
<I/σ(I)>	12.9	36.6	1.7
Completeness [%]	96.9	96.4	92.8
Redundancy	3.6	3.3	3.4
CC(1/2)	0.999	0.999	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.8 M Potassium sodium tartrate tetrahydrate, 100 mM Tris, 0.5% (w/v) Polyethylene glycol monomethyl ether 5,000