5SR9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) 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)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.691, 88.691, 39.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.050
R-factor	0.1359
Rwork	0.135
R-free	0.15350
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]	44.350	44.350	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.049	0.034	0.480
Rmeas	0.054	0.037	0.524
Total number of observations	913244
Number of reflections	142223	5518	22777
<I/σ(I)>	14.79	41.22	2.48
Completeness [%]	99.8	99.9	99.2
Redundancy	6.421	6.238	6.315
CC(1/2)	0.999	0.999	0.943

Crystallization Conditions

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