7HPM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42

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	88.744, 88.744, 39.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 0.980
R-factor	0.164
Rwork	0.163
R-free	0.18150
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	0.057	0.057	1.264
Rmeas	0.062	0.062	1.478
Rpim	0.024	0.024	0.742
Total number of observations	1099413	7783	29555
Number of reflections	174695	1157	8160
<I/σ(I)>	12.8	37.5	0.8
Completeness [%]	99.7	99.8	95.1
Redundancy	6.3	6.7	3.6
CC(1/2)	0.998	0.996	0.557

Crystallization Conditions

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