7HCN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000288

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.72929
Spacegroup name	P 43
Unit cell lengths	88.787, 88.787, 39.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 1.000
R-factor	0.1552
Rwork	0.154
R-free	0.17270
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	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.060	0.040	3.153
Rmeas	0.066	0.044	3.423
Rpim	0.026	0.017	1.321
Total number of observations	1093843	7444	54353
Number of reflections	166281	1100	8208
<I/σ(I)>	10.4	39.1	0.5
Completeness [%]	99.8	99.8	99.3
Redundancy	6.6	6.8	6.6
CC(1/2)	0.999	0.997	0.364

Crystallization Conditions

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