5RSI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000374420934

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	2020-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.756, 88.756, 39.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.010
R-factor	0.1993
Rwork	0.198
R-free	0.21690
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]	44.380	44.380	1.070
High resolution limit [Å]	1.010	3.030	1.010
Rmerge	0.067	0.042	1.964
Rmeas	0.073	0.046	2.149
Total number of observations	1015472
Number of reflections	159353	6184	25029
<I/σ(I)>	9.11	33.96	0.68
Completeness [%]	99.5	100	97.3
Redundancy	6.372	6.195	6.016
CC(1/2)	0.999	0.999	0.592

Crystallization Conditions

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