6YWM

Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	37.800, 109.051, 114.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.160
R-factor	0.1777
Rwork	0.175
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wen
RMSD bond length	0.013
RMSD bond angle	1.279
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.220	49.220	2.240
High resolution limit [Å]	2.160	8.370	2.160
Rmerge	0.162	0.046	0.873
Rmeas	0.189	0.050	1.016
Rpim	0.073	0.020	0.384
Number of reflections	26281	545	2558
<I/σ(I)>	8.3		2
Completeness [%]	100.0	99.6	100
Redundancy	6.7	6	6.9
CC(1/2)	0.995	0.998	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	23% PEG 6000, 0.1M MgCl2, 5% Ethylene Glycol, 0.1M MES 6.0