9ATG

Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 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	100.892, 57.642, 49.711
Unit cell angles	90.00, 112.28, 90.00

Refinement procedure

Resolution	46.000 - 1.750
R-factor	0.155
Rwork	0.153
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.095
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]	49.050	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.109	1.169
Rmeas	0.118	1.260
Rpim	0.045	0.467
Total number of observations	179323	9953
Number of reflections	26092	1391
<I/σ(I)>	10.1	1.8
Completeness [%]	97.8
Redundancy	6.9	7.2
CC(1/2)	0.997	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	25% w/v PEG3350, 100 mM Tris, pH 8.5, 200 mM magnesium chloride hexahydrate