7ABU

Structure of SARS-CoV-2 Main Protease bound to RS102895

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	112.915, 52.973, 44.763
Unit cell angles	90.00, 102.94, 90.00

Refinement procedure

Resolution	43.630 - 1.600
R-factor	0.1779
Rwork	0.177
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6YZ6
RMSD bond length	0.010
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.630	1.680
High resolution limit [Å]	1.600	1.600
Number of reflections	231127	3855
<I/σ(I)>	5.85
Completeness [%]	99.6	91.8
Redundancy	3.74
CC(1/2)	0.998	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M MIB 25% PEG 1500 5% DMSO