6YWK

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

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	39.227, 111.765, 196.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 2.200
R-factor	0.1781
Rwork	0.176
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wen
RMSD bond length	0.013
RMSD bond angle	1.383
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]	49.090	49.090	2.280
High resolution limit [Å]	2.200	8.520	2.200
Rmerge	0.138	0.037	0.925
Rmeas	0.155	0.040	1.064
Rpim	0.052	0.014	0.374
Number of reflections	45087	913	4348
<I/σ(I)>	10.7		2
Completeness [%]	100.0	99.5	99.9
Redundancy	8.5	7.6	7.9
CC(1/2)	0.998	0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0