7HQK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_58

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	88.750, 88.750, 39.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.000
R-factor	0.1498
Rwork	0.149
R-free	0.16610
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]	44.370	44.370	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.031	0.022	1.239
Rmeas	0.034	0.025	1.390
Rpim	0.013	0.010	0.614
Total number of observations	1064504	7480	37261
Number of reflections	164937	1090	7743
<I/σ(I)>	21.1	88.8	1
Completeness [%]	99.7	99.8	94.7
Redundancy	6.5	6.9	4.8
CC(1/2)	1.000	0.999	0.692

Crystallization Conditions

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