7HPK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79

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	88.716, 88.716, 39.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.990
R-factor	0.1681
Rwork	0.167
R-free	0.18320
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]	44.360	44.360	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.093	0.093	1.841
Rmeas	0.102	0.101	2.091
Rpim	0.040	0.039	0.969
Total number of observations	1076105	7504	35142
Number of reflections	169735	1128	8018
<I/σ(I)>	8.5	22.6	0.7
Completeness [%]	99.8	99.9	96
Redundancy	6.3	6.7	4.4
CC(1/2)	0.993	0.990	0.550

Crystallization Conditions

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