7HEJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003679

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	2023-05-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.694, 88.694, 39.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.000
R-factor	0.1428
Rwork	0.142
R-free	0.15520
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.350	44.350	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.041	0.031	0.943
Rmeas	0.044	0.034	1.068
Rpim	0.017	0.013	0.491
Total number of observations	1053836	7521	33638
Number of reflections	164844	1091	7570
<I/σ(I)>	17.2	57	1.1
Completeness [%]	99.6	99.8	92.9
Redundancy	6.4	6.9	4.4
CC(1/2)	0.999	0.998	0.722

Crystallization Conditions

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