5SQA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (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	88.747, 88.747, 39.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.050
R-factor	0.1412
Rwork	0.140
R-free	0.15800
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	0.034	0.020	0.563
Rmeas	0.037	0.021	0.615
Total number of observations	920109
Number of reflections	141674	5465	22712
<I/σ(I)>	22.37	76.4	2.98
Completeness [%]	99.6	99.1	99.2
Redundancy	6.495	6.369	6.305
CC(1/2)	1.000	1.000	0.940

Crystallization Conditions

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