7H03

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000452-001

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	2023-07-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 1 21 1
Unit cell lengths	37.388, 33.433, 60.736
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	37.160 - 1.220
R-factor	0.1873
Rwork	0.185
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.130
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]	37.160	1.240
High resolution limit [Å]	1.220	1.220
Rmerge	0.060	1.428
Rmeas	0.066	1.977
Rpim	0.026	1.361
Total number of observations	208287	1353
Number of reflections	39594	809
<I/σ(I)>	10.6	0.1
Completeness [%]	88.8
Redundancy	5.3	1.7
CC(1/2)	0.999	0.296

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES (pH 6.50) and 30 % w/v PEG 4000