8B2T

SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXm
Synchrotron site	Diamond
Beamline	VMXm
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-20
Detector	DECTRIS PILATUS3 X CdTe 2M
Wavelength(s)	0.58124
Spacegroup name	P 21 21 2
Unit cell lengths	46.037, 64.392, 104.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.480 - 1.893
Rwork	0.182
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.006
RMSD bond angle	1.419
Data reduction software	xia2.multiplex
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.480	22.480	1.940
High resolution limit [Å]	1.890	9.080	1.890
Rmerge	0.543	0.221	7.222
Rmeas	0.569	0.231	7.519
Rpim	0.162	0.066	2.055
Number of reflections	20055	201	841
<I/σ(I)>	7.6
Completeness [%]	79.1
Redundancy	16.4	13.6	22.4
CC(1/2)	0.984	0.984	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5