5RT5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.707, 88.707, 39.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.000
R-factor	0.1543
Rwork	0.153
R-free	0.17150
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]	39.670	39.670	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.070	0.055	1.356
Rmeas	0.076	0.060	1.492
Total number of observations	1038450
Number of reflections	158647	6273	22472
<I/σ(I)>	10.01	30.44	0.79
Completeness [%]	96.8	99.1	85.1
Redundancy	6.546	6.846	5.761
CC(1/2)	0.998	0.997	0.750

Crystallization Conditions

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