5S3L

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578

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	88.130, 88.130, 39.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.130 - 1.091
R-factor	0.1621
Rwork	0.160
R-free	0.19640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
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]	88.140	88.140	1.100
High resolution limit [Å]	1.080	5.920	1.080
Rmerge	0.099	0.060	1.498
Rmeas	0.108	0.066	1.788
Rpim	0.043	0.026	0.959
Total number of observations	695465	5772	19974
Number of reflections	128892
<I/σ(I)>	5.4	17.2	0.4
Completeness [%]	99.7	100	97.2
Redundancy	5.4	6.7	3.2
CC(1/2)	0.997	0.995	0.401

Crystallization Conditions

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