5RSO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.580, 88.580, 39.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.290 - 1.030
R-factor	0.1704
Rwork	0.170
R-free	0.18660
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]	44.290	44.290	1.100
High resolution limit [Å]	1.030	3.090	1.030
Rmerge	0.063	0.046	1.409
Rmeas	0.068	0.049	1.537
Total number of observations	966391
Number of reflections	148626	5755	23832
<I/σ(I)>	9.94	34.54	0.77
Completeness [%]	99.9	99.7	99.5
Redundancy	6.502	6.704	6.262
CC(1/2)	0.999	0.998	0.662

Crystallization Conditions

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