8CZU

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d

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	100.443, 57.312, 49.682
Unit cell angles	90.00, 112.21, 90.00

Refinement procedure

Resolution	46.490 - 2.700
R-factor	0.2146
Rwork	0.212
R-free	0.25840
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]	48.790	48.790	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.141	0.052	0.691
Rmeas	0.165	0.062	0.802
Rpim	0.086	0.032	0.404
Total number of observations	25372	291	2066
Number of reflections	6987	92	542
<I/σ(I)>	7	16.1	2.2
Completeness [%]	95.7	98.1	99.9
Redundancy	3.6	3.2	3.8
CC(1/2)	0.994	0.995	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% (w/v) PEG 3350, 200 ammonium citrate tribasic