5RSN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000064576

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	88.630, 88.630, 39.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.000
R-factor	0.1671
Rwork	0.166
R-free	0.18070
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]	39.640	39.640	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.092	0.075	1.290
Rmeas	0.100	0.082	1.433
Total number of observations	1029985
Number of reflections	160919	6303	24216
<I/σ(I)>	7.44	22.5	0.59
Completeness [%]	98.7	99.9	92.4
Redundancy	6.401	6.756	5.248
CC(1/2)	0.995	0.992	0.697

Crystallization Conditions

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