7HQ1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_67

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	2023-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.870, 88.870, 39.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 0.990
R-factor	0.1486
Rwork	0.148
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.440	44.440	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.061	0.043	1.989
Rmeas	0.067	0.047	2.298
Rpim	0.026	0.018	1.112
Total number of observations	1078074	7791	31458
Number of reflections	171313	1134	8107
<I/σ(I)>	11.1	39	0.5
Completeness [%]	99.8	99.9	96.5
Redundancy	6.3	6.9	3.9
CC(1/2)	0.998	0.997	0.324

Crystallization Conditions

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