5RUK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692

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	88.937, 88.937, 39.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.050
R-factor	0.1651
Rwork	0.164
R-free	0.18260
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]	44.470	44.470	1.110
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.061	0.036	1.724
Rmeas	0.067	0.039	1.887
Total number of observations	900105
Number of reflections	142859	5527	22866
<I/σ(I)>	11.4	39.06	0.9
Completeness [%]	99.9	99.9	99.5
Redundancy	6.301	6.163	6.138
CC(1/2)	0.999	0.999	0.563

Crystallization Conditions

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