5RUV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194

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	88.805, 88.805, 39.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.000
R-factor	0.1501
Rwork	0.149
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]	39.710	39.710	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.038	0.025	0.703
Rmeas	0.042	0.027	0.774
Total number of observations	1050742
Number of reflections	164898	6409	25721
<I/σ(I)>	18.39	60.57	1.88
Completeness [%]	99.3	99.8	96.2
Redundancy	6.372	6.37	5.711
CC(1/2)	1.000	0.999	0.883

Crystallization Conditions

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