5SR2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160

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)	0.88555
Spacegroup name	P 43
Unit cell lengths	88.693, 88.693, 39.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.050
R-factor	0.1374
Rwork	0.137
R-free	0.15550
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]	44.350	44.350	1.110
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.036	0.025	0.414
Rmeas	0.039	0.027	0.451
Total number of observations	918977
Number of reflections	142522	5523	22909
<I/σ(I)>	20.53	58.17	3.47
Completeness [%]	99.9	99.9	99.8
Redundancy	6.448	6.357	6.257
CC(1/2)	1.000	0.999	0.961

Crystallization Conditions

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