5RSP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357

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	88.747, 88.747, 39.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.020
R-factor	0.1588
Rwork	0.158
R-free	0.17220
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]	44.370	44.370	1.090
High resolution limit [Å]	1.020	3.060	1.020
Rmerge	0.065	0.048	1.545
Rmeas	0.070	0.052	1.695
Total number of observations	997867
Number of reflections	153662	5951	24435
<I/σ(I)>	9.84	34.57	0.71
Completeness [%]	99.7	99.8	98.4
Redundancy	6.494	6.82	5.903
CC(1/2)	0.998	0.997	0.619

Crystallization Conditions

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