7HQ0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_49

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	88.701, 88.701, 39.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 0.990
R-factor	0.147
Rwork	0.146
R-free	0.16270
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	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.063	0.048	2.269
Rmeas	0.069	0.052	2.587
Rpim	0.027	0.020	1.215
Total number of observations	1080881	7760	32458
Number of reflections	169758	1132	7658
<I/σ(I)>	10.7	36.6	0.4
Completeness [%]	99.5	99.9	91.6
Redundancy	6.4	6.9	4.2
CC(1/2)	0.998	0.996	0.313

Crystallization Conditions

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