7HPT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72

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	88.817, 88.817, 39.495
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 0.970
R-factor	0.1524
Rwork	0.152
R-free	0.16820
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]	44.410	44.410	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.091	0.084	1.855
Rmeas	0.099	0.091	2.209
Rpim	0.039	0.035	1.166
Total number of observations	1113335	7972	27866
Number of reflections	181289	1202	8434
<I/σ(I)>	8.4	23.5	0.5
Completeness [%]	99.6	99.8	93.9
Redundancy	6.1	6.6	3.3
CC(1/2)	0.995	0.986	0.329

Crystallization Conditions

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