7HCO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000291

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	88.716, 88.716, 39.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.570 - 0.870
R-factor	0.1412
Rwork	0.141
R-free	0.15280
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]	44.360	44.360	0.880
High resolution limit [Å]	0.870	4.770	0.870
Rmerge	0.061	0.048	2.620
Rmeas	0.067	0.052	2.876
Rpim	0.026	0.020	1.168
Total number of observations	1658176	11570	71096
Number of reflections	250924	1649	12035
<I/σ(I)>	11.8	40.5	0.6
Completeness [%]	99.7	99.9	97
Redundancy	6.6	7	5.9
CC(1/2)	0.998	0.997	0.389

Crystallization Conditions

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