7AY7

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

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	112.915, 52.973, 44.763
Unit cell angles	90.00, 102.94, 90.00

Refinement procedure

Resolution	43.630 - 1.550
R-factor	0.1672
Rwork	0.166
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ynq
RMSD bond length	0.010
RMSD bond angle	1.209
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	REFMAC (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.630	1.607
High resolution limit [Å]	1.550	1.550
Number of reflections	37042	3472
<I/σ(I)>	13.75
Completeness [%]	99.0
Redundancy	3.7
CC(1/2)	0.999	0.426

Crystallization Conditions

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