7HDQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003639

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	2023-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.774, 88.774, 39.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 0.980
R-factor	0.1456
Rwork	0.145
R-free	0.15750
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.042	0.027	1.001
Rmeas	0.045	0.030	1.185
Rpim	0.018	0.011	0.617
Total number of observations	1084310	7994	26709
Number of reflections	175743	1166	8031
<I/σ(I)>	16.3	58.4	0.8
Completeness [%]	99.5	99.8	92.2
Redundancy	6.2	6.9	3.3
CC(1/2)	0.999	0.999	0.609

Crystallization Conditions

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