5RVN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332748

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	2020-06-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	132.500, 30.050, 37.220
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	65.500 - 1.260
R-factor	0.1604
Rwork	0.159
R-free	0.18700
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]	65.500	65.500	1.290
High resolution limit [Å]	1.260	5.630	1.260
Rmerge	0.043	0.014	1.424
Rmeas	0.052	0.017	1.731
Total number of observations	119268
Number of reflections	38256	484	2646
<I/σ(I)>	12.54	51.21	0.76
Completeness [%]	96.7	97.6	91.2
Redundancy	3.118	3.312	2.8
CC(1/2)	0.999	1.000	0.316

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