6NOZ

X-ray structure of PEDV papain-like protease 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	49.722, 65.672, 170.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.928 - 1.950
R-factor	0.1493
Rwork	0.145
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mp2
RMSD bond length	0.007
RMSD bond angle	1.025
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.164	0.049	0.581
Rmeas	0.177	0.053	0.627
Rpim	0.066	0.020	0.235
Total number of observations	148740
Number of reflections	20909	1156	1021
<I/σ(I)>	6.4
Completeness [%]	100.0	99.5	100
Redundancy	7.1	6.8	7
CC(1/2)		0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M HEPES, pH 7.5, 1.3 M K/Na tartrate