5SPS

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.686, 88.686, 39.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.910 - 1.050
R-factor	0.1507
Rwork	0.150
R-free	0.16700
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]	35.910	35.910	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.036	0.023	0.830
Rmeas	0.039	0.025	0.905
Total number of observations	923627
Number of reflections	141657	5483	22768
<I/σ(I)>	19.95	71.2	2.1
Completeness [%]	99.9	99.6	99.6
Redundancy	6.52	6.401	6.311
CC(1/2)	1.000	0.999	0.877

Crystallization Conditions

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