5S2C

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91257
Spacegroup name	P 43
Unit cell lengths	88.245, 88.245, 38.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.250 - 1.092
R-factor	0.1746
Rwork	0.173
R-free	0.20730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.240	88.240	1.090
High resolution limit [Å]	1.070	5.760	1.070
Rmerge	0.092	0.057	1.411
Rmeas	0.101	0.062	1.724
Rpim	0.041	0.025	0.973
Total number of observations	696555	6284	18588
Number of reflections	131363
<I/σ(I)>	5.5	18.9	0.4
Completeness [%]	99.4	100	94.7
Redundancy	5.3	6.8	2.9
CC(1/2)	0.996	0.975	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	0.1	293.15	30% PEG 3K