5SPD

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.778, 88.778, 39.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.050
R-factor	0.1441
Rwork	0.143
R-free	0.16230
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]	44.390	44.390	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.060	0.039	0.943
Rmeas	0.066	0.043	1.029
Total number of observations	908197
Number of reflections	141635	5481	22502
<I/σ(I)>	11.9	37.27	1.38
Completeness [%]	99.6	99.5	98.2
Redundancy	6.412	6.277	6.235
CC(1/2)	0.999	0.998	0.774

Crystallization Conditions

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