5SOK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer

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	2020-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.708, 88.708, 39.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.050
R-factor	0.1411
Rwork	0.140
R-free	0.15910
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.670	39.670	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.076	0.055	0.514
Rmeas	0.083	0.060	0.562
Total number of observations	917843
Number of reflections	142528	5524	22865
<I/σ(I)>	9.68	24.62	1.9
Completeness [%]	99.8	99.9	99.6
Redundancy	6.44	6.335	6.299
CC(1/2)	0.998	0.997	0.936

Crystallization Conditions

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