5SRU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88572
Spacegroup name	P 43
Unit cell lengths	88.807, 88.807, 39.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.720 - 1.050
R-factor	0.1511
Rwork	0.150
R-free	0.16760
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]	39.720	39.720	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.049	0.026	1.363
Rmeas	0.053	0.028	1.486
Total number of observations	929900
Number of reflections	142473	5518	22720
<I/σ(I)>	15.08	62.46	1.29
Completeness [%]	99.7	99.6	98.9
Redundancy	6.527	6.376	6.315
CC(1/2)	1.000	0.999	0.714

Crystallization Conditions

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