5S4K

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with FMOOA000509a

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	88.199, 88.199, 39.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.370 - 1.076
R-factor	0.1779
Rwork	0.176
R-free	0.20930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.120
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]	62.370	62.370	1.130
High resolution limit [Å]	1.080	3.400	1.080
Rmerge	0.094	0.070	2.983
Rmeas	0.102	0.076	3.470
Rpim	0.040	0.030	1.712
Total number of observations	761491	28725	71225
Number of reflections	129929
<I/σ(I)>	6.8	26.5	0.4
Completeness [%]	99.6	100	99.2
Redundancy	5.9	6.7	3.8
CC(1/2)	0.995	0.991	0.405

Crystallization Conditions

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