7GZR

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008273-001

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 43
Unit cell lengths	88.781, 88.781, 39.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.455
R-factor	0.1985
Rwork	0.197
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.390	1.400
High resolution limit [Å]	1.370	1.370
Rmerge	0.154	2.152
Rmeas	0.160	2.393
Rpim	0.044	1.008
Total number of observations	729162	12301
Number of reflections	61664	2325
<I/σ(I)>	4.6	0.1
Completeness [%]	95.5
Redundancy	11.8	5.3
CC(1/2)	0.997	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES (pH 9.5) and 30% PEG-3000