8CZV

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d

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	2022-03-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	101.470, 57.450, 49.858
Unit cell angles	90.00, 112.47, 90.00

Refinement procedure

Resolution	48.990 - 1.950
R-factor	0.1871
Rwork	0.184
R-free	0.24170
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]	48.990	48.990	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.089	0.023	0.661
Total number of observations	68418	756	4951
Number of reflections	19345	220	1362
<I/σ(I)>	9.8	35.7	1.8
Completeness [%]	99.5	98.5	99.7
Redundancy	3.5	3.4	3.6
CC(1/2)	0.997	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM Ammonium Sulfate