7HQ9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_45

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	88.747, 88.747, 39.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 0.990
R-factor	0.1643
Rwork	0.163
R-free	0.18280
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]	44.370	44.370	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.040	0.025	2.429
Rmeas	0.044	0.028	2.779
Rpim	0.017	0.010	1.319
Total number of observations	1087589	7723	32942
Number of reflections	170834	1132	7970
<I/σ(I)>	14.2	65.5	0.4
Completeness [%]	99.7	99.8	95.3
Redundancy	6.4	6.8	4.1
CC(1/2)	0.999	0.999	0.351

Crystallization Conditions

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