7GYZ

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000035-001

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	2022-08-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	88.797, 88.797, 39.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.800 - 1.123
R-factor	0.2049
Rwork	0.203
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.490
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]	88.800	1.180
High resolution limit [Å]	1.120	1.120
Rmerge	0.105	2.213
Rmeas	0.109	2.499
Rpim	0.031	1.126
Total number of observations	1273241	65140
Number of reflections	114512	14405
<I/σ(I)>	7.6	0.4
Completeness [%]	97.7
Redundancy	11.1	4.5
CC(1/2)	0.998	0.453

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