8CZT

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d

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	101.619, 56.935, 49.830
Unit cell angles	90.00, 112.41, 90.00

Refinement procedure

Resolution	48.690 - 2.100
R-factor	0.2032
Rwork	0.200
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.066	0.023	0.359
Rmeas	0.079	0.028	0.427
Rpim	0.043	0.015	0.228
Total number of observations	50621	585	3893
Number of reflections	14941	183	1143
<I/σ(I)>	10.6	30.4	2.9
Completeness [%]	96.5	97	99.5
Redundancy	3.4	3.2	3.4
CC(1/2)	0.998	0.999	0.933

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