7HE1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003655

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	88.747, 88.747, 39.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.040
R-factor	0.1537
Rwork	0.153
R-free	0.17070
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]	44.370	44.370	1.060
High resolution limit [Å]	1.040	5.700	1.040
Rmerge	0.082	0.039	2.477
Rmeas	0.089	0.043	2.702
Rpim	0.035	0.016	1.064
Total number of observations	957661	6638	44450
Number of reflections	147335	973	7158
<I/σ(I)>	8.9	37	0.6
Completeness [%]	99.9	99.9	98.9
Redundancy	6.5	6.8	6.2
CC(1/2)	0.999	0.999	0.353

Crystallization Conditions

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