5S3P

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1238477790

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	88.294, 88.294, 39.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.290 - 1.100
R-factor	0.1632
Rwork	0.162
R-free	0.19370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.100
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]	88.240	88.240	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.076	0.036	2.005
Rmeas	0.083	0.039	2.362
Rpim	0.033	0.015	1.229
Total number of observations	698874	5741	21479
Number of reflections	122873
<I/σ(I)>	7.9	37.7	0.5
Completeness [%]	100.0	100	99.8
Redundancy	5.7	7	3.6
CC(1/2)	0.999	0.998	0.321

Crystallization Conditions

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