7HQ3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1709_75

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	2023-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.659, 88.659, 39.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 0.970
R-factor	0.1446
Rwork	0.144
R-free	0.15940
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.330	44.330	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.075	0.066	1.190
Rmeas	0.082	0.072	1.411
Rpim	0.032	0.027	0.734
Total number of observations	1115604	8262	26587
Number of reflections	180327	1199	8152
<I/σ(I)>	10.1	28.4	0.6
Completeness [%]	99.3	99.8	91.3
Redundancy	6.2	6.9	3.3
CC(1/2)	0.997	0.995	0.470

Crystallization Conditions

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