7FR2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (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	2022-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.741, 88.741, 39.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.150
R-factor	0.1335
Rwork	0.133
R-free	0.15300
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]	44.370	44.370	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.048	0.039	0.188
Rmeas	0.052	0.042	0.204
Total number of observations	727986
Number of reflections	108146	4188	17267
<I/σ(I)>	18.93	39.38	5.86
Completeness [%]	99.1	98.3	98.6
CC(1/2)	0.999	0.998	0.990

Crystallization Conditions

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