7HCT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000612

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	2023-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.782, 88.782, 39.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.010
R-factor	0.1598
Rwork	0.159
R-free	0.17540
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]	44.390	44.390	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.085	0.040	3.030
Rmeas	0.093	0.043	3.377
Rpim	0.036	0.016	1.458
Total number of observations	1019642	7234	36569
Number of reflections	160152	1066	7328
<I/σ(I)>	7.5	30.2	0.3
Completeness [%]	99.6	99.9	92.9
Redundancy	6.4	6.8	5
CC(1/2)	0.998	0.999	0.293

Crystallization Conditions

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