5RVR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016052862

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	139.060, 29.580, 37.870
Unit cell angles	90.00, 103.18, 90.00

Refinement procedure

Resolution	36.870 - 1.040
R-factor	0.1448
Rwork	0.144
R-free	0.15730
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]	36.870	36.870	1.070
High resolution limit [Å]	1.040	4.650	1.040
Rmerge	0.102	0.042	0.850
Rmeas	0.122	0.051	1.184
Total number of observations	173816
Number of reflections	55003	849	565
<I/σ(I)>	7.83	22.58	0.94
Completeness [%]	75.9	95.5	10.6
Redundancy	3.16	3.299	1.961
CC(1/2)	0.996	0.996	0.247

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