5SPI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (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	88.727, 88.727, 39.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.100 - 1.050
R-factor	0.1292
Rwork	0.128
R-free	0.14510
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]	36.100	36.100	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.035	0.023	0.343
Rmeas	0.038	0.025	0.374
Total number of observations	919927
Number of reflections	142682	5531	22847
<I/σ(I)>	22.33	63.11	4.01
Completeness [%]	99.9	99.8	99.4
Redundancy	6.447	6.326	6.277
CC(1/2)	1.000	0.999	0.967

Crystallization Conditions

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