7HEX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003733

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	2023-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.870, 88.870, 39.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 0.990
R-factor	0.1476
Rwork	0.147
R-free	0.16020
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]	44.440	44.440	1.010
High resolution limit [Å]	0.990	5.430	0.990
Rmerge	0.045	0.024	1.909
Rmeas	0.049	0.026	2.206
Rpim	0.020	0.010	1.077
Total number of observations	1060518	7774	29262
Number of reflections	170428	1133	7629
<I/σ(I)>	14.9	58.1	0.5
Completeness [%]	99.4	99.8	91.4
Redundancy	6.2	6.9	3.8
CC(1/2)	0.999	0.999	0.338

Crystallization Conditions

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