5S2O

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558

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	2020-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	P 43
Unit cell lengths	88.301, 88.301, 39.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.440 - 1.091
R-factor	0.1627
Rwork	0.161
R-free	0.19540
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.120
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]	88.340	88.340	1.080
High resolution limit [Å]	1.060	5.800	1.060
Rmerge	0.058	0.037	1.831
Rmeas	0.064	0.040	2.246
Rpim	0.025	0.015	1.268
Total number of observations	748148	6361	16455
Number of reflections	136308
<I/σ(I)>	9.7	42.6	0.4
Completeness [%]	99.3	100	90.7
Redundancy	5.5	6.9	2.7
CC(1/2)	0.999	0.998	0.276

Crystallization Conditions

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