5RTA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.677, 88.677, 39.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.000
R-factor	0.1512
Rwork	0.151
R-free	0.16280
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]	44.340	44.340	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.062	0.049	1.039
Rmeas	0.067	0.053	1.148
Total number of observations	1040543
Number of reflections	160620	6276	23772
<I/σ(I)>	11.72	34.38	1.13
Completeness [%]	98.1	99.2	90.1
Redundancy	6.478	6.816	5.463
CC(1/2)	0.998	0.996	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	100 mM CHES, 28% PEG 3000