5S22

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524

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	2020-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91259
Spacegroup name	P 43
Unit cell lengths	88.310, 88.310, 38.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.450 - 1.175
R-factor	0.1847
Rwork	0.183
R-free	0.21770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
RMSD bond length	0.010
RMSD bond angle	1.070
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]	62.440	62.440	1.170
High resolution limit [Å]	1.150	6.190	1.150
Rmerge	0.139	0.053	2.198
Rmeas	0.152	0.058	2.568
Rpim	0.061	0.022	1.306
Total number of observations	614292	5231	19819
Number of reflections	107033
<I/σ(I)>	3.6	13.6	0.3
Completeness [%]	99.9	99.9	98.5
Redundancy	5.7	6.9	3.7
CC(1/2)	0.996	0.998	0.371

Crystallization Conditions

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