5RVL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580

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	132.480, 29.900, 37.220
Unit cell angles	90.00, 98.79, 90.00

Refinement procedure

Resolution	36.780 - 1.360
R-factor	0.1658
Rwork	0.164
R-free	0.19480
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]	36.780	36.780	1.400
High resolution limit [Å]	1.360	6.080	1.360
Rmerge	0.067	0.019	1.596
Rmeas	0.080	0.023	1.894
Total number of observations	100569
Number of reflections	30219	379	2147
<I/σ(I)>	10.18	40.78	0.81
Completeness [%]	96.4	98.2	94.9
Redundancy	3.328	3.372	3.407
CC(1/2)	0.999	0.999	0.352

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