5RVP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817

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	138.770, 29.620, 37.840
Unit cell angles	90.00, 103.23, 90.00

Refinement procedure

Resolution	36.840 - 1.040
R-factor	0.1313
Rwork	0.131
R-free	0.14190
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]	36.840	36.840	1.070
High resolution limit [Å]	1.040	4.650	1.040
Rmerge	0.051	0.032	0.442
Rmeas	0.061	0.038	0.613
Total number of observations	173533
Number of reflections	53058	839	576
<I/σ(I)>	12.62	31.12	1.55
Completeness [%]	73.3	94.7	10.8
Redundancy	3.271	3.257	2.014
CC(1/2)	0.998	0.998	0.652

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