7HQB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_4

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	88.750, 88.750, 39.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 0.980
R-factor	0.1527
Rwork	0.152
R-free	0.17010
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]	44.370	44.370	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.030	0.020	1.204
Rmeas	0.033	0.022	1.406
Rpim	0.013	0.008	0.706
Total number of observations	1104528	8031	29591
Number of reflections	175942	1165	8311
<I/σ(I)>	20.2	90.4	0.9
Completeness [%]	99.7	99.8	95.6
Redundancy	6.3	6.9	3.6
CC(1/2)	1.000	0.999	0.572

Crystallization Conditions

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