7QL8

SARS-COV2 Main Protease in complex with inhibitor MG78

This is a non-PDB format compatible entry.

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	2021-12-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	45.520, 64.040, 105.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.688 - 1.807
Rwork	0.234
R-free	0.30020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.007
RMSD bond angle	1.520
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.690	1.854
High resolution limit [Å]	1.807	1.807
Number of reflections	29378	754
<I/σ(I)>	3.57
Completeness [%]	86.1
Redundancy	6
CC(1/2)	0.900	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	MMT, PEG 1500