5RV8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039575

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.780, 88.780, 39.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.000
R-factor	0.1616
Rwork	0.161
R-free	0.17670
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]	39.700	39.700	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.057	0.034	1.531
Rmeas	0.062	0.037	1.689
Total number of observations	1043194
Number of reflections	164869	6393	26108
<I/σ(I)>	11.45	43.14	0.88
Completeness [%]	99.7	99.9	98.2
Redundancy	6.327	6.246	5.595
CC(1/2)	0.999	0.999	0.604

Crystallization Conditions

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