5S1E

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with AB-601_30915014

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	2020-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91259
Spacegroup name	P 43
Unit cell lengths	88.210, 88.210, 38.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.210 - 1.172
R-factor	0.176
Rwork	0.174
R-free	0.21510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
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]	88.220	88.220	1.180
High resolution limit [Å]	1.160	6.350	1.160
Rmerge	0.123	0.046	2.223
Rmeas	0.134	0.050	2.551
Rpim	0.054	0.019	1.228
Total number of observations	605764	4784	20690
Number of reflections	103966
<I/σ(I)>	4	14.3	0.4
Completeness [%]	100.0	100	99.2
Redundancy	5.8	6.9	4
CC(1/2)	0.997	0.998	0.374

Crystallization Conditions

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