8UDF

Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.087, 81.861, 51.856
Unit cell angles	90.00, 114.81, 90.00

Refinement procedure

Resolution	47.070 - 1.740
R-factor	0.1676
Rwork	0.165
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jst
RMSD bond length	0.006
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.260	1.720
High resolution limit [Å]	1.690	1.690
Rmerge	0.057	0.875
Number of reflections	41546	2091
<I/σ(I)>	16.8	1.6
Completeness [%]	99.4	97.3
Redundancy	6.8
CC(1/2)	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	293	100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic