5RSU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002055

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	88.684, 88.684, 39.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.390 - 1.000
R-factor	0.1504
Rwork	0.150
R-free	0.16330
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]	33.390	33.390	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.074	0.062	1.166
Rmeas	0.080	0.067	1.293
Total number of observations	1041902
Number of reflections	161443	6320	24326
<I/σ(I)>	9.83	28.76	0.82
Completeness [%]	98.6	99.7	92.2
Redundancy	6.454	6.837	5.347
CC(1/2)	0.997	0.994	0.756

Crystallization Conditions

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