5RU7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110

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	88.714, 88.714, 39.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.000
R-factor	0.1479
Rwork	0.147
R-free	0.16190
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]	44.360	44.360	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.041	0.026	0.568
Rmeas	0.044	0.029	0.625
Total number of observations	1048054
Number of reflections	165281	6428	25786
<I/σ(I)>	17.49	53.75	2.17
Completeness [%]	99.4	99.9	96.4
Redundancy	6.341	6.26	5.744
CC(1/2)	1.000	0.999	0.908

Crystallization Conditions

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