5RSG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263392672

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	2020-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.633, 88.633, 39.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.320 - 1.000
R-factor	0.1685
Rwork	0.168
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.320	44.320	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.038	0.021	1.264
Rmeas	0.042	0.022	1.392
Total number of observations	1053369
Number of reflections	164311	6384	25736
<I/σ(I)>	17.75	73.53	1.17
Completeness [%]	99.5	99.9	96.8
Redundancy	6.411	6.35	5.69
CC(1/2)	1.000	1.000	0.693

Crystallization Conditions

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