7WHC

Crystal structure of SARS-CoV-2 3CLpro catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-30
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.474, 121.086, 62.704
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	31.993 - 2.269
R-factor	0.2016
Rwork	0.197
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k0f
RMSD bond length	0.009
RMSD bond angle	1.297
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.310
High resolution limit [Å]	2.269	2.270
Number of reflections	32201	1203
<I/σ(I)>	17
Completeness [%]	89.0	67
Redundancy	3.4
CC(1/2)	0.995	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	10% PEG 20000, 0.1M HEPES pH 7.0, 0.2M Calcium Chloride