7HPR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50

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	88.766, 88.766, 39.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.040
R-factor	0.1502
Rwork	0.149
R-free	0.16950
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	1.060
High resolution limit [Å]	1.040	5.700	1.040
Rmerge	0.064	0.030	2.140
Rmeas	0.069	0.032	2.344
Rpim	0.027	0.012	0.938
Total number of observations	959294	6550	44040
Number of reflections	147928	978	7256
<I/σ(I)>	11.8	49.1	0.7
Completeness [%]	99.9	99.9	99.2
Redundancy	6.5	6.7	6.1
CC(1/2)	0.999	0.999	0.435

Crystallization Conditions

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