7GZN

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008351-001

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-02
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 43
Unit cell lengths	89.250, 89.250, 39.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.100 - 1.260
R-factor	0.1837
Rwork	0.182
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.150
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]	33.540	1.290
High resolution limit [Å]	1.260	1.260
Rmerge	0.096	1.267
Rmeas	0.101	1.659
Rpim	0.030	1.056
Total number of observations	642159	8749
Number of reflections	81854	4465
<I/σ(I)>	11.4	0.6
Completeness [%]	96.7
Redundancy	7.8	2
CC(1/2)	0.998	0.359

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