7WKU

Structure of PDCoV Mpro in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97923
Spacegroup name	P 61
Unit cell lengths	122.292, 122.292, 289.754
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.740 - 2.600
R-factor	0.1929
Rwork	0.191
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gwz
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.172	0.058
Rmeas	0.176	0.059
Rpim	0.049	0.013	0.538
Total number of observations	1541176
Number of reflections	75173	3831	3733
<I/σ(I)>	2.6
Completeness [%]	99.6	99.7	99.3
Redundancy	20.5	19.9	20.3
CC(1/2)		0.999	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	0.1M sodium citrate (pH 5.1), 4% (w/v) polyethylene glycol 6000