5SRW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88572
Spacegroup name	P 43
Unit cell lengths	88.755, 88.755, 39.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.050
R-factor	0.131
Rwork	0.130
R-free	0.14580
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]	44.380	44.380	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.059	0.042	0.329
Rmeas	0.065	0.046	0.360
Total number of observations	912040
Number of reflections	143024	5549	22808
<I/σ(I)>	13.26	32.74	2.99
Completeness [%]	99.8	99.9	99
Redundancy	6.377	6.207	6.304
CC(1/2)	0.999	0.998	0.966

Crystallization Conditions

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