8ULD

SARA CoV-2 3C-like protease in complex with GSK3487016A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	108.835, 81.918, 53.786
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	29.560 - 1.800
R-factor	0.21676
Rwork	0.215
R-free	0.24419
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.683
Rmeas	0.053	0.782
Rpim	0.026	0.377
Number of reflections	40329	6174
<I/σ(I)>	13.6	2.1
Completeness [%]	95.3	100
Redundancy	4.1
CC(1/2)	0.999	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	295	0.1M MES pH6.4, 22% PEG400