5SOW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920

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	2020-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.688, 88.688, 39.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.050
R-factor	0.1572
Rwork	0.156
R-free	0.17700
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]	39.660	39.660	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.040	0.018	1.412
Rmeas	0.044	0.019	1.538
Total number of observations	931587
Number of reflections	142725	5512	22906
<I/σ(I)>	17.76	80.59	1.35
Completeness [%]	99.8	99.5	99.7
Redundancy	6.527	6.412	6.326
CC(1/2)	1.000	1.000	0.771

Crystallization Conditions

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