5RTZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062

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	88.858, 88.858, 39.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.430 - 1.000
R-factor	0.1612
Rwork	0.160
R-free	0.17820
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]	44.430	44.430	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.060	0.041	1.314
Rmeas	0.066	0.045	1.445
Total number of observations	1035143
Number of reflections	164400	6422	25136
<I/σ(I)>	10.88	34.64	0.87
Completeness [%]	99.0	99.9	93.9
Redundancy	6.296	6.252	5.728
CC(1/2)	0.999	0.998	0.630

Crystallization Conditions

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