5RVT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	129.810, 30.140, 39.400
Unit cell angles	90.00, 97.08, 90.00

Refinement procedure

Resolution	32.210 - 1.260
R-factor	0.1511
Rwork	0.150
R-free	0.17020
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]	32.210	32.210	1.290
High resolution limit [Å]	1.260	5.630	1.260
Rmerge	0.063	0.022	1.208
Rmeas	0.076	0.026	1.461
Total number of observations	133852
Number of reflections	40199	507	2888
<I/σ(I)>	9.84	37.38	0.85
Completeness [%]	97.4	99.2	96.6
Redundancy	3.33	3.4	3.211
CC(1/2)	0.999	0.999	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000