5SPV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401

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	88.673, 88.673, 39.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.050
R-factor	0.1489
Rwork	0.148
R-free	0.16740
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]	44.340	44.340	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.083	0.058	1.003
Rmeas	0.090	0.063	1.095
Total number of observations	907353
Number of reflections	141920	5503	22657
<I/σ(I)>	7.99	24.46	1.02
Completeness [%]	99.9	99.9	99.2
Redundancy	6.393	6.193	6.21
CC(1/2)	0.998	0.997	0.809

Crystallization Conditions

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