7IJ0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075284

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.669, 88.669, 39.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 0.980
R-factor	0.1585
Rwork	0.158
R-free	0.17840
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.330	44.330	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.044	0.032	1.751
Rmeas	0.048	0.035	2.034
Rpim	0.019	0.013	1.011
Total number of observations	1089847	7867	29945
Number of reflections	175474	1166	7932
<I/σ(I)>	15.3	56.1	0.6
Completeness [%]	99.5	99.8	91.6
Redundancy	6.2	6.7	3.8
CC(1/2)	0.999	0.999	0.363

Crystallization Conditions

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