7HHX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000729

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.809, 88.809, 39.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.010
R-factor	0.1631
Rwork	0.162
R-free	0.18250
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	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.080	0.030	1.626
Rmeas	0.087	0.033	1.819
Rpim	0.034	0.012	0.802
Total number of observations	1019396	7191	36837
Number of reflections	159894
<I/σ(I)>	10	37.9	0.7
Completeness [%]	99.8	99.8	95.9
Redundancy	6.4	6.8	4.9
CC(1/2)	0.999	1.000	0.369

Crystallization Conditions

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