8E6D

Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane 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]	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	101.410, 57.238, 49.835
Unit cell angles	90.00, 112.60, 90.00

Refinement procedure

Resolution	46.810 - 2.700
R-factor	0.2127
Rwork	0.210
R-free	0.26380
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]	48.830	48.830	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.129	0.052	0.684
Rmeas	0.152	0.061	0.824
Rpim	0.080	0.032	0.452
Total number of observations	24969	272	1735
Number of reflections	7079	83	538
<I/σ(I)>	6.6	15.1	1.7
Completeness [%]	96.4	91.9	98.7
Redundancy	3.5	3.3	3.2
CC(1/2)	0.992	0.997	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 200 mM sodium chloride