5SQW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) 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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8856
Spacegroup name	P 43
Unit cell lengths	88.702, 88.702, 39.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.050
R-factor	0.1367
Rwork	0.136
R-free	0.15620
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]	39.670	39.670	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.030	0.020	0.291
Rmeas	0.032	0.022	0.318
Total number of observations	931573
Number of reflections	142502	5530	22902
<I/σ(I)>	27.81	78.26	5.57
Completeness [%]	99.8	99.9	99.7
Redundancy	6.537	6.438	6.334
CC(1/2)	1.000	1.000	0.976

Crystallization Conditions

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