5SR8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) 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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.874, 88.874, 39.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 1.100
R-factor	0.1511
Rwork	0.150
R-free	0.17100
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]	44.440	44.440	1.170
High resolution limit [Å]	1.100	3.300	1.100
Rmerge	0.073	0.043	1.686
Rmeas	0.080	0.046	1.845
Total number of observations	789097
Number of reflections	124430	4801	19737
<I/σ(I)>	9.88	35.28	0.81
Completeness [%]	99.6	99.2	98.2
Redundancy	6.342	6.069	6.159
CC(1/2)	0.999	0.998	0.457

Crystallization Conditions

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