7GZX

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011176-001

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	2023-07-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 1 21 1
Unit cell lengths	38.330, 33.072, 64.659
Unit cell angles	90.00, 101.90, 90.00

Refinement procedure

Resolution	16.310 - 1.150
R-factor	0.1753
Rwork	0.174
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.180
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]	35.650	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.078	0.719
Rmeas	0.086	1.017
Rpim	0.034	0.719
Total number of observations	224485	188
Number of reflections	37816	102
<I/σ(I)>	13.2	0.5
Completeness [%]	66.8
Redundancy	5.9	1.8
CC(1/2)	0.995	0.384

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