5RV5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008578948

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.774, 88.774, 39.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.000
R-factor	0.1681
Rwork	0.167
R-free	0.18250
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]	44.390	44.390	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.039	0.024	1.050
Rmeas	0.043	0.026	1.159
Total number of observations	1042281
Number of reflections	165089	6397	26226
<I/σ(I)>	16.75	59.64	1.23
Completeness [%]	99.7	99.8	98.4
Redundancy	6.313	6.307	5.58
CC(1/2)	1.000	0.999	0.714

Crystallization Conditions

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