5S2Q

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952

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	88.260, 88.260, 39.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.410 - 1.280
R-factor	0.1647
Rwork	0.163
R-free	0.19480
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]	62.410	62.410	1.310
High resolution limit [Å]	1.280	5.720	1.280
Rmerge	0.133	0.073	2.415
Rmeas	0.144	0.079	2.642
Rpim	0.056	0.030	1.050
Total number of observations	510367	6296	35125
Number of reflections	77766
<I/σ(I)>	7.2	21.1	0.8
Completeness [%]	99.9	99.9	99.9
Redundancy	6.6	6.7	6.2
CC(1/2)	0.993	0.986	0.374

Crystallization Conditions

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