7HFQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005994

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	2023-10-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.805, 88.805, 39.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.000
R-factor	0.1553
Rwork	0.155
R-free	0.16830
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]	44.400	44.400	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.089	0.087	1.143
Rmeas	0.096	0.094	1.283
Rpim	0.038	0.036	0.572
Total number of observations	1061903	7273	37258
Number of reflections	165388	1089	7809
<I/σ(I)>	9.8	23.4	1
Completeness [%]	99.8	99.8	95.9
Redundancy	6.4	6.7	4.8
CC(1/2)	0.995	0.989	0.713

Crystallization Conditions

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