7HQ4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78

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	88.812, 88.812, 39.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.000
R-factor	0.1477
Rwork	0.147
R-free	0.16480
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]	44.410	44.410	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.068	0.049	2.358
Rmeas	0.074	0.053	2.644
Rpim	0.029	0.020	1.171
Total number of observations	1065599	7522	36906
Number of reflections	166226	1099	7793
<I/σ(I)>	10.4	36	0.4
Completeness [%]	99.7	99.9	94.8
Redundancy	6.4	6.8	4.7
CC(1/2)	0.998	0.997	0.334

Crystallization Conditions

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