5RSH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000274438208

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	2020-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.803, 88.803, 39.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.000
R-factor	0.1655
Rwork	0.165
R-free	0.17910
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]	39.710	39.710	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.038	0.023	0.731
Rmeas	0.041	0.025	0.804
Total number of observations	1057394
Number of reflections	165362	6428	25773
<I/σ(I)>	18.72	65.37	1.93
Completeness [%]	99.3	99.8	96.1
Redundancy	6.394	6.3	5.743
CC(1/2)	1.000	0.999	0.870

Crystallization Conditions

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