5S2R

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57292369

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	88.064, 88.064, 39.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.060 - 1.132
R-factor	0.1651
Rwork	0.163
R-free	0.20190
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.090
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]	88.040	88.040	1.130
High resolution limit [Å]	1.110	6.080	1.110
Rmerge	0.091	0.046	2.104
Rmeas	0.099	0.050	2.472
Rpim	0.040	0.019	1.271
Total number of observations	673218	5488	20514
Number of reflections	118596
<I/σ(I)>	5.7	22	0.3
Completeness [%]	99.9	100	98.8
Redundancy	5.7	6.9	3.6
CC(1/2)	0.998	0.995	0.321

Crystallization Conditions

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