7HEQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003690

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	88.790, 88.790, 39.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.000
R-factor	0.1495
Rwork	0.149
R-free	0.16460
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	0.046	0.029	1.870
Rmeas	0.050	0.031	2.102
Rpim	0.019	0.012	0.936
Total number of observations	1051951	7556	32470
Number of reflections	164690	1094	7080
<I/σ(I)>	14.2	53.5	0.6
Completeness [%]	99.2	99.8	86.8
Redundancy	6.4	6.9	4.6
CC(1/2)	0.999	0.999	0.461

Crystallization Conditions

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