7HQ8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_95

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	88.706, 88.706, 39.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 0.990
R-factor	0.1371
Rwork	0.136
R-free	0.15160
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]	44.350	44.350	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.034	0.021	0.824
Rmeas	0.037	0.023	0.938
Rpim	0.015	0.009	0.435
Total number of observations	1079107	7766	32660
Number of reflections	170108	1134	7630
<I/σ(I)>	19.9	72.4	1.3
Completeness [%]	99.5	99.9	91.1
Redundancy	6.3	6.8	4.3
CC(1/2)	1.000	0.999	0.732

Crystallization Conditions

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