5RVJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001612349

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	2020-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	129.900, 30.150, 39.450
Unit cell angles	90.00, 97.03, 90.00

Refinement procedure

Resolution	35.440 - 1.200
R-factor	0.1404
Rwork	0.140
R-free	0.15830
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.440	35.440	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.033	0.015	0.520
Rmeas	0.040	0.018	0.714
Total number of observations	124311
Number of reflections	40766	590	1086
<I/σ(I)>	16.4	50.75	1.33
Completeness [%]	85.2	98.7	31.2
Redundancy	3.049	3.005	1.858
CC(1/2)	0.999	1.000	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000