9ATS

Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)

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	2022-06-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	100.969, 57.327, 49.604
Unit cell angles	90.00, 112.39, 90.00

Refinement procedure

Resolution	45.870 - 2.500
R-factor	0.2066
Rwork	0.204
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.545
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]	48.850	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.132	0.813
Rmeas	0.154	0.963
Rpim	0.079	0.508
Total number of observations	31547	2249
Number of reflections	8470	636
<I/σ(I)>	5.4	1.1
Completeness [%]	92.5
Redundancy	3.7	3.5
CC(1/2)	0.993	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	28% w/v PEG2000 MME, 100 mM Bis-Tris pH 6.5