5SPU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer

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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.751, 88.751, 39.481
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.070 - 1.050
R-factor	0.1384
Rwork	0.138
R-free	0.15470
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.070	36.070	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.045	0.031	0.465
Rmeas	0.049	0.034	0.508
Total number of observations	920140
Number of reflections	142569	5515	22901
<I/σ(I)>	16.44	46.58	2.82
Completeness [%]	99.9	99.7	99.7
Redundancy	6.454	6.265	6.284
CC(1/2)	0.999	0.999	0.950

Crystallization Conditions

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