7HF1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003761

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	2023-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.803, 88.803, 39.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 0.980
R-factor	0.1487
Rwork	0.148
R-free	0.16170
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.054	0.040	1.628
Rmeas	0.059	0.043	1.907
Rpim	0.023	0.016	0.966
Total number of observations	1101098	8093	29358
Number of reflections	176083	1166	8312
<I/σ(I)>	12.5	45.3	0.6
Completeness [%]	99.8	99.8	95.6
Redundancy	6.3	6.9	3.5
CC(1/2)	0.999	0.998	0.403

Crystallization Conditions

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