5RUL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000163774

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.769, 88.769, 39.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.000
R-factor	0.1574
Rwork	0.157
R-free	0.17160
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]	39.700	39.700	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.063	0.046	0.774
Rmeas	0.069	0.050	0.853
Total number of observations	1039572
Number of reflections	164891	6415	25905
<I/σ(I)>	11.09	30.84	1.43
Completeness [%]	99.5	100	97.1
Redundancy	6.305	6.25	5.579
CC(1/2)	0.999	0.998	0.839

Crystallization Conditions

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