7HHY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000700

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	88.783, 88.783, 39.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.010
R-factor	0.155
Rwork	0.154
R-free	0.17230
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	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.053	0.023	1.595
Rmeas	0.057	0.025	1.784
Rpim	0.022	0.009	0.784
Total number of observations	1042035	7370	38368
Number of reflections	161413
<I/σ(I)>	15	66.9	0.9
Completeness [%]	99.9	99.8	97.8
Redundancy	6.5	6.9	5
CC(1/2)	0.999	1.000	0.378

Crystallization Conditions

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