8UDM

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16

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	2022-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	97.846, 82.178, 54.583
Unit cell angles	90.00, 117.60, 90.00

Refinement procedure

Resolution	48.370 - 1.550
R-factor	0.1647
Rwork	0.163
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.006
RMSD bond angle	0.834
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]	59.650	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.050	0.477
Number of reflections	55256	2658
<I/σ(I)>	17.4
Completeness [%]	99.4	96.7
Redundancy	6.8	6.2
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	277	100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic