4XFQ

Crystal Structure Basis for PEDV 3C Like Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	56.644, 91.058, 57.984
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	27.454 - 1.650
R-factor	0.1786
Rwork	0.178
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p9s
RMSD bond length	0.007
RMSD bond angle	1.137
Phasing software	PHENIX (1.8.2-1309)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.055	0.032	0.480
Rmeas	0.064	0.038	0.561
Rpim	0.033	0.019	0.289
Total number of observations	257484
Number of reflections	69155
<I/σ(I)>	13
Completeness [%]	99.7	98.4	99.9
Redundancy	3.7	3.7	3.7
CC(1/2)		0.998	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	5% PEG3350, 0.1M NaCl, 0.2M Na2HPO4:Citric Acid pH 4.2