9ATJ

Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 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	2022-10-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	101.219, 58.010, 49.855
Unit cell angles	90.00, 112.47, 90.00

Refinement procedure

Resolution	23.820 - 1.400
R-factor	0.1386
Rwork	0.137
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.113
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]	49.300	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.050	0.825
Rmeas	0.055	0.900
Rpim	0.021	0.353
Total number of observations	327562	15939
Number of reflections	49448	2591
<I/σ(I)>	15.2	2.1
Completeness [%]	94.3
Redundancy	6.6	6.2
CC(1/2)	0.999	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	15% v/v PEG400, 100 mM MES, pH 6.0, 100 mM calcium acetate