7HCQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000345

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.72929
Spacegroup name	P 43
Unit cell lengths	88.752, 88.752, 39.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.070 - 0.980
R-factor	0.153
Rwork	0.152
R-free	0.16880
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.380	44.380	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.051	0.031	3.735
Rmeas	0.056	0.034	4.052
Rpim	0.022	0.013	1.556
Total number of observations	1173440	7898	57662
Number of reflections	175816	1162	8643
<I/σ(I)>	12.2	52.6	0.4
Completeness [%]	99.9	99.7	99.3
Redundancy	6.7	6.8	6.7
CC(1/2)	0.999	0.999	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	292	100 mM CHES, 28% PEG 3000