5SPQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) 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	88.609, 88.609, 39.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.630 - 1.050
R-factor	0.1466
Rwork	0.146
R-free	0.16360
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	0.055	0.034	0.916
Rmeas	0.060	0.037	1.000
Total number of observations	911840
Number of reflections	141762	5487	22732
<I/σ(I)>	12.29	41.1	1.53
Completeness [%]	99.8	99.7	99.5
Redundancy	6.432	6.27	6.265
CC(1/2)	0.999	0.999	0.855

Crystallization Conditions

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