7HQ7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_26

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	88.706, 88.706, 39.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.020
R-factor	0.136
Rwork	0.135
R-free	0.15100
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	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.043	0.023	0.661
Rmeas	0.046	0.025	0.728
Rpim	0.018	0.010	0.298
Total number of observations	1006242	7092	43412
Number of reflections	156413	1039	7563
<I/σ(I)>	16.6	52.6	1.7
Completeness [%]	99.8	99.8	97.6
Redundancy	6.4	6.8	5.7
CC(1/2)	0.999	0.999	0.886

Crystallization Conditions

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