5SQZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598

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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88556
Spacegroup name	P 43
Unit cell lengths	88.669, 88.669, 39.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.050
R-factor	0.1358
Rwork	0.135
R-free	0.15390
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]	36.030	36.030	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.058	0.040	0.450
Rmeas	0.063	0.044	0.491
Total number of observations	912915
Number of reflections	142068	5512	22663
<I/σ(I)>	12.7	33.75	2.43
Completeness [%]	99.8	99.8	98.8
Redundancy	6.426	6.265	6.31
CC(1/2)	0.999	0.999	0.953

Crystallization Conditions

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