5SQR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,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)	0.8856
Spacegroup name	P 43
Unit cell lengths	88.697, 88.697, 39.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.050
R-factor	0.1334
Rwork	0.133
R-free	0.14900
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]	39.670	39.670	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.038	0.027	0.378
Rmeas	0.041	0.029	0.412
Total number of observations	919067
Number of reflections	142489	5517	22842
<I/σ(I)>	20	53.77	3.52
Completeness [%]	99.9	99.7	99.6
Redundancy	6.45	6.334	6.306
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