7GZ1

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000061-001

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	2022-08-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	88.688, 88.688, 39.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.690 - 1.171
R-factor	0.1773
Rwork	0.176
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.270
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]	88.690	1.230
High resolution limit [Å]	1.170	1.170
Rmerge	0.112	1.618
Rmeas	0.118	1.779
Rpim	0.036	0.722
Total number of observations	1065172	84819
Number of reflections	102830	14561
<I/σ(I)>	8.8	0.8
Completeness [%]	99.5
Redundancy	10.4	5.8
CC(1/2)	0.997	0.566

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