5SOX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211

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	88.643, 88.643, 39.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.050
R-factor	0.121
Rwork	0.120
R-free	0.13560
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]	39.640	39.640	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.035	0.023	0.194
Rmeas	0.038	0.025	0.211
Total number of observations	932040
Number of reflections	144322	5572	23204
<I/σ(I)>	25.01	63.34	6.68
Completeness [%]	100.0	99.7	99.9
Redundancy	6.458	6.364	6.335
CC(1/2)	1.000	0.999	0.984

Crystallization Conditions

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