5SRL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,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	88.831, 88.831, 39.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 1.050
R-factor	0.132
Rwork	0.131
R-free	0.14800
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]	39.730	39.730	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.045	0.030	0.429
Rmeas	0.049	0.032	0.468
Total number of observations	927274
Number of reflections	143239	5544	22893
<I/σ(I)>	17.38	50.65	3.11
Completeness [%]	99.8	99.7	99.1
Redundancy	6.474	6.29	6.296
CC(1/2)	0.999	0.999	0.947

Crystallization Conditions

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