8DDL

SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	67.832, 101.463, 102.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.540 - 1.950
R-factor	0.1702
Rwork	0.168
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7alh
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	DIALS (3.8.0)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.950	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.169	1.082
Rmeas	0.176
Rpim	0.047	0.297
Number of reflections	52678	2569
<I/σ(I)>	6.4	0.5
Completeness [%]	100.0	100
Redundancy	13.5	14.04
CC(1/2)	0.996	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris, pH 8.5 and 26% (v/v) PEG Smear Broad (BCS B11)