7HQA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1716_34

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	88.833, 88.833, 39.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 1.000
R-factor	0.1523
Rwork	0.151
R-free	0.17090
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]	44.420	44.420	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.057	0.027	2.317
Rmeas	0.063	0.029	2.613
Rpim	0.025	0.011	1.184
Total number of observations	1051505	7472	36285
Number of reflections	165711	1094	7864
<I/σ(I)>	11	43.6	0.4
Completeness [%]	99.8	99.8	96.3
Redundancy	6.3	6.8	4.6
CC(1/2)	0.999	0.999	0.373

Crystallization Conditions

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