5RUT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958

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	88.724, 88.724, 39.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 1.000
R-factor	0.1667
Rwork	0.166
R-free	0.17830
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]	39.680	39.680	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.070	0.050	1.012
Rmeas	0.076	0.055	1.117
Total number of observations	1038378
Number of reflections	164877	6399	26034
<I/σ(I)>	9.61	28.43	1.03
Completeness [%]	99.6	99.9	97.8
Redundancy	6.298	6.265	5.573
CC(1/2)	0.999	0.998	0.741

Crystallization Conditions

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