7HPN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.803, 88.803, 39.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.020
R-factor	0.1415
Rwork	0.141
R-free	0.15870
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]	44.400	44.400	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.075	0.065	0.780
Rmeas	0.081	0.071	0.858
Rpim	0.031	0.027	0.349
Total number of observations	1016870	7121	43774
Number of reflections	156211	1037	7518
<I/σ(I)>	11.1	27.4	1.3
Completeness [%]	99.8	99.8	97.1
Redundancy	6.5	6.9	5.8
CC(1/2)	0.997	0.994	0.862

Crystallization Conditions

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