7HFJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004313

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.685, 88.685, 39.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 0.990
R-factor	0.1464
Rwork	0.146
R-free	0.16000
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]	44.340	44.340	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.070	0.045	1.833
Rmeas	0.077	0.049	2.106
Rpim	0.030	0.018	1.010
Total number of observations	1061461	7679	31750
Number of reflections	169539	1127	7900
<I/σ(I)>	9.4	30.8	0.4
Completeness [%]	99.7	99.8	94.7
Redundancy	6.3	6.8	4
CC(1/2)	0.998	0.998	0.377

Crystallization Conditions

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