9ATF

Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor

This is a non-PDB format compatible entry.

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	2022-12-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	101.125, 58.034, 49.970
Unit cell angles	90.00, 112.51, 90.00

Refinement procedure

Resolution	23.350 - 1.500
R-factor	0.1564
Rwork	0.155
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.075	1.017
Rmeas	0.083	1.111
Rpim	0.033	0.443
Total number of observations	252077	12695
Number of reflections	42470	2070
<I/σ(I)>	11.8	2
Completeness [%]	99.3
Redundancy	5.9	6.1
CC(1/2)	0.999	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	25% w/v PEG3350, 100 mM Bis-Tris, pH 5.5, 200 mM sodium chloride