5RSR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650

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	88.586, 88.586, 39.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 1.000
R-factor	0.1734
Rwork	0.172
R-free	0.19130
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]	39.620	39.620	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.069	0.051	2.025
Rmeas	0.075	0.055	2.229
Total number of observations	1027384
Number of reflections	157802	6229	22497
<I/σ(I)>	8.82	31.12	0.58
Completeness [%]	97.1	99.3	86
Redundancy	6.511	6.802	5.696
CC(1/2)	0.998	0.998	0.635

Crystallization Conditions

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