7IJJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919037

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	2024-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88551
Spacegroup name	P 43
Unit cell lengths	88.708, 88.708, 39.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 0.980
R-factor	0.1534
Rwork	0.152
R-free	0.17230
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]	44.350	44.350	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.040	0.023	1.463
Rmeas	0.044	0.025	1.716
Rpim	0.017	0.009	0.867
Total number of observations	1085675	8090	28615
Number of reflections	175294	1164	8161
<I/σ(I)>	16.3	70.5	0.7
Completeness [%]	99.7	99.8	94.6
Redundancy	6.2	7	3.5
CC(1/2)	1.000	1.000	0.407

Crystallization Conditions

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