5ZQG

Complex structure of PEDV 3CLpro mutant (C144A) with NEMO-231 peptite substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-01
Detector	RAYONIX MX300HE
Wavelength(s)	0.9790
Spacegroup name	P 1 21 1
Unit cell lengths	56.576, 92.434, 58.029
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	35.562 - 1.600
R-factor	0.1949
Rwork	0.194
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xfq
RMSD bond length	0.007
RMSD bond angle	1.096
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rpim	0.023	0.084
Number of reflections	83591
<I/σ(I)>	29.96
Completeness [%]	99.0
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	0.1 M NaCL, 0.2M Na2HPO4:citric acid (pH 4.2), 5% PEG 3350