7HPO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15

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	88.770, 88.770, 39.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.010
R-factor	0.1454
Rwork	0.145
R-free	0.16180
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]	44.380	44.380	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.065	0.051	1.556
Rmeas	0.070	0.056	1.734
Rpim	0.027	0.021	0.741
Total number of observations	1042198	7154	41050
Number of reflections	161224	1070	7831
<I/σ(I)>	11.3	36.8	0.8
Completeness [%]	99.9	99.8	98.4
Redundancy	6.5	6.7	5.2
CC(1/2)	0.998	0.995	0.598

Crystallization Conditions

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