5RVK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810

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	2020-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	130.020, 29.960, 39.320
Unit cell angles	90.00, 97.33, 90.00

Refinement procedure

Resolution	39.000 - 1.460
R-factor	0.1553
Rwork	0.153
R-free	0.19460
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]	39.000	39.000	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.055	0.025	1.302
Rmeas	0.066	0.029	1.567
Total number of observations	86612
Number of reflections	26809	335	1966
<I/σ(I)>	11.12	37.86	0.86
Completeness [%]	99.2	98	99.4
Redundancy	3.231	3.233	3.126
CC(1/2)	0.999	0.999	0.301

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