7HQN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_32

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	88.708, 88.708, 39.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 0.990
R-factor	0.1401
Rwork	0.139
R-free	0.15560
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	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.034	0.021	0.930
Rmeas	0.037	0.023	1.053
Rpim	0.014	0.009	0.480
Total number of observations	1077553	7758	32983
Number of reflections	170282	1132	7598
<I/σ(I)>	20.2	73.5	1.1
Completeness [%]	99.5	99.8	90.5
Redundancy	6.3	6.9	4.3
CC(1/2)	1.000	0.999	0.733

Crystallization Conditions

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