5S2L

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2234920345

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	88.105, 88.105, 39.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.300 - 1.085
R-factor	0.1681
Rwork	0.167
R-free	0.19800
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]	88.140	88.140	1.090
High resolution limit [Å]	1.070	5.860	1.070
Rmerge	0.079	0.061	1.342
Rmeas	0.087	0.067	1.594
Rpim	0.034	0.026	0.845
Total number of observations	728001	6057	19181
Number of reflections	129680
<I/σ(I)>	8	31.3	0.5
Completeness [%]	97.4	100	87.2
Redundancy	5.6	6.8	3.3
CC(1/2)	0.997	0.995	0.392

Crystallization Conditions

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