5RVM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088

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	2020-05-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	139.360, 29.610, 37.890
Unit cell angles	90.00, 103.35, 90.00

Refinement procedure

Resolution	67.800 - 1.030
R-factor	0.1338
Rwork	0.133
R-free	0.15530
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]	67.800	67.800	1.060
High resolution limit [Å]	1.030	4.620	1.030
Rmerge	0.035	0.021	0.390
Rmeas	0.042	0.025	0.547
Total number of observations	171944
Number of reflections	58031	893	450
<I/σ(I)>	16.79	37.88	2.07
Completeness [%]	78.3	98.1	8.3
Redundancy	2.963	3.093	1.644
CC(1/2)	0.999	0.999	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000