5SQB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.690, 88.690, 39.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.050
R-factor	0.1232
Rwork	0.122
R-free	0.13840
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]	39.660	39.660	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.038	0.027	0.233
Rmeas	0.042	0.029	0.254
Total number of observations	924453
Number of reflections	142779	5533	22930
<I/σ(I)>	22.61	55.88	5.42
Completeness [%]	99.9	99.8	99.7
Redundancy	6.475	6.342	6.291
CC(1/2)	1.000	0.999	0.977

Crystallization Conditions

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