9ZJ8

Crystal structure of MERS 3CL protease in complex with inhibitor AMJ-II-72

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	2022-03-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97956
Spacegroup name	C 1 2 1
Unit cell lengths	100.040, 57.945, 49.478
Unit cell angles	90.00, 112.01, 90.00

Refinement procedure

Resolution	46.370 - 2.100
R-factor	0.1899
Rwork	0.187
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.912
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]	49.140	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.654
Rmeas	0.106	0.765
Rpim	0.056	0.393
Total number of observations	51391	4636
Number of reflections	14719	1254
<I/σ(I)>	9.7	2
Completeness [%]	95.4
Redundancy	3.5	3.7
CC(1/2)	0.997	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 200 mM Magnesium Chloride