5SR1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer

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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88556
Spacegroup name	P 43
Unit cell lengths	88.617, 88.617, 39.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.630 - 1.050
R-factor	0.1309
Rwork	0.130
R-free	0.14930
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]	39.630	39.630	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.044	0.030	0.362
Rmeas	0.049	0.033	0.395
Total number of observations	906549
Number of reflections	142039	5494	22700
<I/σ(I)>	17.37	46.85	3.42
Completeness [%]	99.8	99.6	99.1
Redundancy	6.382	6.238	6.292
CC(1/2)	0.999	0.999	0.962

Crystallization Conditions

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