7HFD

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.782, 88.782, 39.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.040
R-factor	0.1553
Rwork	0.154
R-free	0.17140
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]	44.390	44.390	1.060
High resolution limit [Å]	1.040	5.700	1.040
Rmerge	0.050	0.024	2.603
Rmeas	0.054	0.026	2.838
Rpim	0.021	0.010	1.117
Total number of observations	966021	6801	45628
Number of reflections	147706	976	7206
<I/σ(I)>	15.5	72.5	0.6
Completeness [%]	99.7	99.7	98.1
Redundancy	6.5	7	6.3
CC(1/2)	1.000	0.999	0.350

Crystallization Conditions

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