7FR4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77487
Spacegroup name	P 43
Unit cell lengths	88.693, 88.693, 39.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.460 - 1.000
R-factor	0.1391
Rwork	0.138
R-free	0.15760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.040
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
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]	44.347	44.347	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.090	0.082	0.810
Rmeas	0.097	0.089	0.878
Total number of observations	1123497
Number of reflections	164960	6395	26367
<I/σ(I)>	9.74	23.29	1.61
Completeness [%]	99.8	99.9	99.3
CC(1/2)	0.996	0.994	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	100 mM CHES, 28% PEG 3000