5RU4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001688638

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	88.684, 88.684, 39.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.000
R-factor	0.1536
Rwork	0.153
R-free	0.16790
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]	39.660	39.660	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.033	0.021	0.500
Rmeas	0.036	0.023	0.549
Total number of observations	1049536
Number of reflections	164335	6415	25078
<I/σ(I)>	21.55	66.95	2.7
Completeness [%]	99.0	99.9	93.9
Redundancy	6.387	6.355	5.882
CC(1/2)	1.000	0.999	0.932

Crystallization Conditions

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