5SP7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.622, 88.622, 39.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.630 - 1.050
R-factor	0.1346
Rwork	0.134
R-free	0.15180
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	0.036	0.023	0.327
Rmeas	0.039	0.025	0.356
Total number of observations	923496
Number of reflections	141867	5472	22731
<I/σ(I)>	23.08	65.13	4.62
Completeness [%]	99.7	99.2	99.3
Redundancy	6.51	6.412	6.337
CC(1/2)	1.000	0.999	0.967

Crystallization Conditions

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