9GUB

SARS-CoV-2 Mac1 in complex with MCD-628

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.826561
Spacegroup name	P 1 21 1
Unit cell lengths	37.530, 32.850, 120.600
Unit cell angles	90.00, 94.74, 90.00

Refinement procedure

Resolution	40.063 - 1.100
Rwork	0.155
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.501
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.063	1.130
High resolution limit [Å]	1.100	1.100
Rmeas	0.056
Number of reflections	119450	8807
<I/σ(I)>	15.34	1.99
Completeness [%]	100.0	100
Redundancy	6.75	6.72
CC(1/2)	1.000	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	298	0.1 M CHES pH 9.5, 32% PEG (w/v) 3000