7HQC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_6

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	88.694, 88.694, 39.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 0.980
R-factor	0.1396
Rwork	0.139
R-free	0.15350
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]	44.350	44.350	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.033	0.023	0.665
Rmeas	0.036	0.025	0.777
Rpim	0.014	0.010	0.388
Total number of observations	1099254	8034	29672
Number of reflections	175227	1164	8131
<I/σ(I)>	20.5	70.8	1.3
Completeness [%]	99.6	99.8	94
Redundancy	6.3	6.9	3.6
CC(1/2)	1.000	0.998	0.760

Crystallization Conditions

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