5RUA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000033986325

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	88.600, 88.600, 39.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.000
R-factor	0.1614
Rwork	0.161
R-free	0.17450
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]	44.300	44.300	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.053	0.034	0.872
Rmeas	0.057	0.037	0.958
Total number of observations	1034925
Number of reflections	163144	6373	24943
<I/σ(I)>	12.79	40.06	1.41
Completeness [%]	99.0	100	94.2
Redundancy	6.344	6.304	5.785
CC(1/2)	0.999	0.999	0.844

Crystallization Conditions

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