8TV7

SARS-CoV-2 Mac1 in complex with MDOLL-0229

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-2
Synchrotron site	ESRF
Beamline	MASSIF-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9655
Spacegroup name	P 21 21 21
Unit cell lengths	38.330, 55.010, 71.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.720 - 1.500
R-factor	0.16834
Rwork	0.167
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.393
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.720	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.112	0.930
Number of reflections	25009	1245
<I/σ(I)>	9.8
Completeness [%]	99.9
Redundancy	5.28
CC(1/2)	0.997	0.640

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 (v/v) 3000