5S37

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800564

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	88.154, 88.154, 39.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.150 - 1.220
R-factor	0.169
Rwork	0.167
R-free	0.20530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
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]	88.210	88.210	1.240
High resolution limit [Å]	1.220	6.570	1.220
Rmerge	0.113	0.077	1.866
Rmeas	0.124	0.084	2.079
Rpim	0.049	0.033	0.908
Total number of observations	562477	4132	22992
Number of reflections	89695
<I/σ(I)>	6.2	17.7	0.9
Completeness [%]	99.9	100	98.8
Redundancy	6.3	6.5	5.1
CC(1/2)	0.995	0.991	0.605

Crystallization Conditions

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