5RU0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514

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	2020-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.685, 88.685, 39.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.000
R-factor	0.1551
Rwork	0.154
R-free	0.16640
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]	39.660	39.660	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.055	0.033	1.360
Rmeas	0.060	0.036	1.497
Total number of observations	1036906
Number of reflections	164087	6403	25123
<I/σ(I)>	12.26	43.61	0.86
Completeness [%]	99.0	99.8	94.2
Redundancy	6.319	6.28	5.744
CC(1/2)	0.999	0.999	0.586

Crystallization Conditions

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