5SQH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.742, 88.742, 39.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.050
R-factor	0.1342
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]	39.690	39.690	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.051	0.037	0.346
Rmeas	0.055	0.040	0.378
Total number of observations	913503
Number of reflections	142573	5527	22854
<I/σ(I)>	15.41	38.33	3.21
Completeness [%]	99.9	99.9	99.5
Redundancy	6.407	6.296	6.28
CC(1/2)	0.999	0.999	0.963

Crystallization Conditions

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