5SRM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers

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)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.781, 88.781, 39.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.050
R-factor	0.134
Rwork	0.133
R-free	0.15060
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]	39.700	39.700	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.045	0.030	0.440
Rmeas	0.049	0.033	0.480
Total number of observations	912349
Number of reflections	142631	5528	22828
<I/σ(I)>	16.54	46.05	2.86
Completeness [%]	99.8	99.7	99.2
Redundancy	6.397	6.266	6.26
CC(1/2)	0.999	0.999	0.945

Crystallization Conditions

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