7HFB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004331

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	88.804, 88.804, 39.608
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.120
R-factor	0.1566
Rwork	0.155
R-free	0.17910
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]	44.400	44.400	1.140
High resolution limit [Å]	1.120	6.130	1.120
Rmerge	0.063	0.033	3.062
Rmeas	0.069	0.036	3.325
Rpim	0.027	0.014	1.283
Total number of observations	783147	5524	37041
Number of reflections	118321	794	5670
<I/σ(I)>	12.2	51.9	0.6
Completeness [%]	99.6	99.8	96.7
Redundancy	6.6	7	6.5
CC(1/2)	0.999	0.997	0.304

Crystallization Conditions

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