9ATA

Crystal structure of MERS 3CL protease in complex with a phenylethyl 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	P 1 21 1
Unit cell lengths	49.644, 106.224, 58.245
Unit cell angles	90.00, 109.06, 90.00

Refinement procedure

Resolution	24.040 - 1.650
R-factor	0.1519
Rwork	0.150
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.976
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]	106.220	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.062	0.953
Rmeas	0.067	1.029
Rpim	0.025	0.385
Total number of observations	470099	35445
Number of reflections	68424	5024
<I/σ(I)>	14.8	2.1
Completeness [%]	99.9
Redundancy	6.9	7.1
CC(1/2)	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30% w/v PEG2000 MME, 150 mM potassium bromide