9ATD

Crystal structure of MERS 3CL protease in complex with a ethylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) 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	2022-10-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	101.524, 57.657, 49.770
Unit cell angles	90.00, 112.04, 90.00

Refinement procedure

Resolution	47.050 - 1.800
R-factor	0.1752
Rwork	0.174
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.685
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]	49.160	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.851
Rmeas	0.079	0.952
Rpim	0.035	0.420
Total number of observations	119312	8788
Number of reflections	24796	1825
<I/σ(I)>	11.7	1.8
Completeness [%]	99.9
Redundancy	4.8	4.8
CC(1/2)	0.999	0.680

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 ammonium acetate