7HES

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003692

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	2023-05-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.779, 88.779, 39.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.020
R-factor	0.1536
Rwork	0.153
R-free	0.16990
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	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.053	0.026	2.465
Rmeas	0.058	0.028	2.723
Rpim	0.023	0.011	1.133
Total number of observations	996569	7099	40310
Number of reflections	155708	1035	7290
<I/σ(I)>	12.3	47.8	0.5
Completeness [%]	99.7	99.8	94.9
Redundancy	6.4	6.9	5.5
CC(1/2)	0.999	0.999	0.314

Crystallization Conditions

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