5RUM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082

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	88.676, 88.676, 39.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.000
R-factor	0.1621
Rwork	0.161
R-free	0.17580
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	2.990	1.000
Rmerge	0.051	0.034	0.936
Rmeas	0.056	0.037	1.030
Total number of observations	1036889
Number of reflections	163876	6380	25382
<I/σ(I)>	13.14	40.94	1.31
Completeness [%]	99.3	99.9	95.5
Redundancy	6.327	6.267	5.656
CC(1/2)	0.999	0.999	0.800

Crystallization Conditions

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