13VB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000736

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	2023-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.723, 88.723, 39.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.010 - 1.000
R-factor	0.1351
Rwork	0.134
R-free	0.15000
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]	44.360	44.360	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.042	0.027	0.623
Rmeas	0.046	0.030	0.704
Rpim	0.018	0.011	0.318
Total number of observations	1040989	7318	33460
Number of reflections	164454	1082	7398
<I/σ(I)>	18.7	59.9	1.7
Completeness [%]	99.4	99.4	90.6
Redundancy	6.3	6.8	4.5
CC(1/2)	1.000	0.999	0.806

Crystallization Conditions

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