8ERS

PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,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	2022-09-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.812, 88.812, 39.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.050
R-factor	0.1432
Rwork	0.142
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqo
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]	44.410	44.410	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.030	0.018	0.499
Rmeas	0.033	0.020	0.544
Total number of observations	934396
Number of reflections	142247	5512	22774
<I/σ(I)>	25.06	93.31	3.33
Completeness [%]	99.8	99.9	99.4
Redundancy	6.569	6.509	6.3
CC(1/2)	1.000	1.000	0.946

Crystallization Conditions

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