4ZUH

Complex structure of PEDV 3CLpro mutant (C144A) with a peptide substrate.

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	56.681, 91.881, 58.012
Unit cell angles	90.00, 100.24, 90.00

Refinement procedure

Resolution	31.776 - 2.394
R-factor	0.159
Rwork	0.155
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Phasing software	PHENIX (1.8.2-1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell
Low resolution limit [Å]	31.780	5.170
High resolution limit [Å]	2.394	4.100
Number of reflections	22928
<I/σ(I)>	18.1
Completeness [%]	94.4	99.6
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	5% PEG 3350, 0.1M NaCl, 0.2M Na2HPO4, Citric Acid pH 4.2