5SR7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,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)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.896, 88.896, 39.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.050
R-factor	0.1547
Rwork	0.154
R-free	0.17440
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]	44.450	44.450	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.079	0.051	1.522
Rmeas	0.086	0.056	1.664
Total number of observations	907616
Number of reflections	142193	5495	22619
<I/σ(I)>	8.51	28.13	0.74
Completeness [%]	99.6	99.4	98.5
Redundancy	6.383	6.24	6.251
CC(1/2)	0.998	0.997	0.541

Crystallization Conditions

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