5S29

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602

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	88.405, 88.405, 39.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.410 - 1.300
R-factor	0.1799
Rwork	0.178
R-free	0.22210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
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]	88.450	88.450	1.320
High resolution limit [Å]	1.290	6.960	1.290
Rmerge	0.181	0.060	2.896
Rmeas	0.199	0.065	3.218
Rpim	0.080	0.025	1.373
Total number of observations	457121	3558	17659
Number of reflections	75534
<I/σ(I)>	2.8	10.1	0.2
Completeness [%]	99.3	99.9	87.3
Redundancy	6.1	6.6	5.3
CC(1/2)	0.993	0.998	0.482

Crystallization Conditions

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