5RU2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331715

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	88.744, 88.744, 39.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.000
R-factor	0.1793
Rwork	0.178
R-free	0.19410
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]	39.690	39.690	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.032	0.017	1.023
Rmeas	0.035	0.019	1.126
Total number of observations	1046911
Number of reflections	164763	6414	25813
<I/σ(I)>	21.31	88.3	1.58
Completeness [%]	99.3	99.9	96.6
Redundancy	6.354	6.413	5.673
CC(1/2)	1.000	1.000	0.813

Crystallization Conditions

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