5SR4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers

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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88574
Spacegroup name	P 43
Unit cell lengths	88.818, 88.818, 39.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.720 - 1.050
R-factor	0.1407
Rwork	0.140
R-free	0.15570
Structure solution method	MOLECULAR REPLACEMENT
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]	39.720	39.720	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.053	0.034	0.780
Rmeas	0.057	0.037	0.853
Total number of observations	914145
Number of reflections	142447	5491	22734
<I/σ(I)>	13.77	42	1.69
Completeness [%]	99.7	99.1	98.9
Redundancy	6.417	6.262	6.269
CC(1/2)	0.999	0.999	0.833

Crystallization Conditions

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