6W2A

1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	55.004, 99.999, 59.269
Unit cell angles	90.00, 108.31, 90.00

Refinement procedure

Resolution	33.930 - 1.650
R-factor	0.173
Rwork	0.172
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18RC4_3812)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.069	0.034	1.260
Total number of observations	490396	3140	24233
Number of reflections	72975	470	3584
<I/σ(I)>	12.6	40.1	1.6
Completeness [%]	99.9	99.5	99.8
Redundancy	6.7	6.7	6.8
CC(1/2)	0.999	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15% (w/v) PEG 3350, 0.1 M magnesium formate