7HQ2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_92

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	88.934, 88.934, 39.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.000
R-factor	0.1528
Rwork	0.152
R-free	0.17060
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]	44.470	44.470	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.094	0.080	2.161
Rmeas	0.102	0.087	2.449
Rpim	0.040	0.033	1.125
Total number of observations	1062312	7486	36518
Number of reflections	167042	1102	8209
<I/σ(I)>	7.7	23.3	0.4
Completeness [%]	100.0	99.8	99.7
Redundancy	6.4	6.8	4.4
CC(1/2)	0.996	0.993	0.379

Crystallization Conditions

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