5RTV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001698894

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	2020-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.668, 88.668, 39.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.000
R-factor	0.1615
Rwork	0.161
R-free	0.17230
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]	39.650	39.650	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.048	0.030	0.993
Rmeas	0.052	0.033	1.090
Total number of observations	1044156
Number of reflections	163735	6364	25047
<I/σ(I)>	14.29	47.79	1.38
Completeness [%]	99.0	99.3	94.2
Redundancy	6.377	6.313	5.838
CC(1/2)	0.999	0.999	0.792

Crystallization Conditions

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