8E6B

Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor

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]	291
Detector technology	PIXEL
Collection date	2022-06-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	49.651, 105.943, 58.213
Unit cell angles	90.00, 108.89, 90.00

Refinement procedure

Resolution	24.680 - 1.550
R-factor	0.175
Rwork	0.174
R-free	0.19800
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]	105.940	105.940	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.044	0.029	0.797
Rmeas	0.052	0.033	0.928
Rpim	0.026	0.017	0.470
Total number of observations	293663	3465	21983
Number of reflections	78406	939	5739
<I/σ(I)>	13.9	45.2	1.6
Completeness [%]	95.3	97.9	95.2
Redundancy	3.7	3.7	3.8
CC(1/2)	0.999	0.998	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30% (w/v) PEG 2000 MME, 0.15 M Potassium bromide