7HPP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54

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	88.749, 88.749, 39.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.010
R-factor	0.1409
Rwork	0.140
R-free	0.15720
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	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.060	0.046	0.981
Rmeas	0.065	0.050	1.094
Rpim	0.025	0.019	0.470
Total number of observations	1039793	7236	40075
Number of reflections	161081	1071	7817
<I/σ(I)>	12.6	38.2	1.2
Completeness [%]	99.9	99.9	98.6
Redundancy	6.5	6.8	5.1
CC(1/2)	0.998	0.997	0.803

Crystallization Conditions

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