7AXM

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

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	2020-04-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	113.400, 53.200, 44.776
Unit cell angles	90.00, 103.05, 90.00

Refinement procedure

Resolution	26.600 - 1.400
R-factor	0.1454
Rwork	0.143
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nyq
RMSD bond length	0.010
RMSD bond angle	1.172
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.600	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	50456	4883
<I/σ(I)>	10.07
Completeness [%]	98.6
Redundancy	3.8
CC(1/2)	0.998	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	0.1 M MIB pH 7.5, 25% PEG1500, 5% DMSO