7GZ2

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000072-001

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	88.429, 88.429, 39.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.550 - 1.137
R-factor	0.1946
Rwork	0.193
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.300
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]	88.480	1.210
High resolution limit [Å]	1.150	1.150
Rmerge	0.076	1.755
Rmeas	0.079	1.893
Rpim	0.022	0.678
Total number of observations	1249628	80861
Number of reflections	104540	11621
<I/σ(I)>	11.2	0.6
Completeness [%]	95.5
Redundancy	12	7
CC(1/2)	0.999	0.540

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