5SPM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346

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	88.665, 88.665, 39.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.050
R-factor	0.129
Rwork	0.128
R-free	0.14570
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]	39.650	39.650	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.042	0.027	0.484
Rmeas	0.046	0.029	0.528
Total number of observations	921347
Number of reflections	142449	5500	22825
<I/σ(I)>	18.11	54.78	2.76
Completeness [%]	99.7	99.2	99.3
Redundancy	6.468	6.314	6.304
CC(1/2)	0.999	0.999	0.931

Crystallization Conditions

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