5RVH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77492
Spacegroup name	P 43
Unit cell lengths	88.753, 88.753, 39.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 0.980
R-factor	0.1674
Rwork	0.167
R-free	0.18380
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	1.040
High resolution limit [Å]	0.980	2.930	0.980
Rmerge	0.068	0.051	2.566
Rmeas	0.073	0.055	2.790
Total number of observations	1195909
Number of reflections	177569	6832	28593
<I/σ(I)>	10.18	36.06	0.63
Completeness [%]	99.9	99.8	99.8
Redundancy	6.735	6.837	6.516
CC(1/2)	0.998	0.997	0.507

Crystallization Conditions

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