7H1A

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013833-001

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	2023-09-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 1 21 1
Unit cell lengths	38.367, 32.992, 125.521
Unit cell angles	90.00, 96.91, 90.00

Refinement procedure

Resolution	16.620 - 1.150
R-factor	0.1437
Rwork	0.142
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.200
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]	124.590	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.048	0.302
Rmeas	0.053	0.427
Rpim	0.021	0.302
Total number of observations	443656	345
Number of reflections	79881	336
<I/σ(I)>	24.3	1
Completeness [%]	71.8
Redundancy	5.6	1
CC(1/2)	0.995	0.593

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