5S46

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035

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	2020-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	P 43
Unit cell lengths	88.359, 88.359, 39.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.360 - 1.191
R-factor	0.1637
Rwork	0.162
R-free	0.20550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.040
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]	88.380	88.380	1.150
High resolution limit [Å]	1.130	6.090	1.130
Rmerge	0.135	0.059	2.270
Rmeas	0.148	0.065	2.660
Rpim	0.059	0.025	1.360
Total number of observations	632995	5391	20506
Number of reflections	113555
<I/σ(I)>	3.4	12.6	0.2
Completeness [%]	99.9	100	98.8
Redundancy	5.6	6.7	3.6
CC(1/2)	0.996	0.996	0.340

Crystallization Conditions

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