5RTC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006490906

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.494, 88.494, 38.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.250 - 1.060
R-factor	0.1761
Rwork	0.175
R-free	0.20080
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]	44.250	44.250	1.130
High resolution limit [Å]	1.060	3.180	1.060
Rmerge	0.097	0.069	1.804
Rmeas	0.105	0.074	1.962
Total number of observations	883516
Number of reflections	135209	5250	21537
<I/σ(I)>	6.57	22.86	0.56
Completeness [%]	99.8	99.9	98.8
Redundancy	6.534	6.908	6.449
CC(1/2)	0.997	0.996	0.551

Crystallization Conditions

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