7AQE

Structure of SARS-CoV-2 Main Protease bound to UNC-2327

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	113.501, 53.153, 44.778
Unit cell angles	90.00, 103.17, 90.00

Refinement procedure

Resolution	43.600 - 1.390
R-factor	0.1975
Rwork	0.197
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ynq
RMSD bond length	0.012
RMSD bond angle	1.240
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	REFMAC (1.18-3855_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.600	1.430
High resolution limit [Å]	1.390	1.390
Number of reflections	51964	4036
<I/σ(I)>	8.11
Completeness [%]	98.9
Redundancy	3.6
CC(1/2)	0.999	0.200

Crystallization Conditions

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