5RSY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004787230

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	88.502, 88.502, 39.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.580 - 1.040
R-factor	0.173
Rwork	0.172
R-free	0.19150
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]	39.580	39.580	1.100
High resolution limit [Å]	1.040	3.120	1.040
Rmerge	0.093	0.065	2.380
Rmeas	0.101	0.070	2.591
Total number of observations	941603
Number of reflections	143861	5598	23112
<I/σ(I)>	6.44	24.47	0.46
Completeness [%]	99.2	99.7	99.2
Redundancy	6.545	6.675	6.391
CC(1/2)	0.998	0.997	0.579

Crystallization Conditions

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