9ATT

Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-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	P 1 21 1
Unit cell lengths	49.813, 106.234, 58.032
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	24.770 - 1.700
R-factor	0.1753
Rwork	0.173
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.938
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]	106.230	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.049	0.782
Rmeas	0.057	0.915
Rpim	0.029	0.470
Total number of observations	223489	17144
Number of reflections	60625	4583
<I/σ(I)>	14.1	1.9
Completeness [%]	96.8
Redundancy	3.7	3.7
CC(1/2)	0.999	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	10% w/v PEG3350, 100 mM HEPES, pH 7.5, 200 mM L-proline