7HQE

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_79

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	88.697, 88.697, 39.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.000
R-factor	0.1478
Rwork	0.147
R-free	0.16300
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]	44.350	44.350	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.033	0.023	1.066
Rmeas	0.036	0.025	1.193
Rpim	0.014	0.010	0.524
Total number of observations	1068625	7489	37154
Number of reflections	165099	1090	7666
<I/σ(I)>	20.5	81.6	1.2
Completeness [%]	99.7	99.7	93.8
Redundancy	6.5	6.9	4.8
CC(1/2)	1.000	0.999	0.777

Crystallization Conditions

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