8BGD

Structure of Mpro from SARS-CoV-2 in complex with FGA147

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978948888602
Spacegroup name	P 21 21 2
Unit cell lengths	44.721, 62.661, 106.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.246 - 1.621
Rwork	0.191
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.017
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.246	1.680
High resolution limit [Å]	1.620	1.620
Number of reflections	38449	5978
<I/σ(I)>	21.94	0.99
Completeness [%]	99.4	97.1
Redundancy	12.9	12.8
CC(1/2)	0.999	0.059

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.1 M TRIS-HCl at pH 8.5 containing 20% PEG 2000 MME and 10 mM NiCl2