7HDG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003722

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	88.803, 88.803, 39.514
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 0.980
R-factor	0.1466
Rwork	0.146
R-free	0.16000
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.055	0.029	1.469
Rmeas	0.059	0.032	1.719
Rpim	0.023	0.012	0.870
Total number of observations	1077026	8038	27628
Number of reflections	174946	1167	7735
<I/σ(I)>	11.9	41.9	0.5
Completeness [%]	99.2	99.9	89.4
Redundancy	6.2	6.9	3.6
CC(1/2)	0.999	0.999	0.383

Crystallization Conditions

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