7CMD

Crystal structure of the SARS-CoV-2 PLpro with GRL0617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	60.467, 123.510, 146.814
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	94.510 - 2.590
R-factor	0.2464
Rwork	0.244
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.510	2.750
High resolution limit [Å]	2.590	2.590
Rmerge	0.318	0.143
Number of reflections	131039	21011
<I/σ(I)>	3.24	0.88
Completeness [%]	99.2	97.8
Redundancy	3.45	3.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.24M ammonium acetate,0.1M sodium citrate pH5.6,24% PEG4000