7KQW

Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77492
Spacegroup name	C 1 2 1
Unit cell lengths	129.146, 30.647, 39.608
Unit cell angles	90.00, 96.69, 90.00

Refinement procedure

Resolution	35.420 - 0.930
R-factor	0.1285
Rwork	0.128
R-free	0.14700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kr0
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.420	35.420	0.980
High resolution limit [Å]	0.930	2.780	0.930
Rmerge	0.035	0.028	0.979
Rmeas	0.049	0.039	1.381
Total number of observations	342644
Number of reflections	103671	7071	28887
<I/σ(I)>	8.44	27.76	0.61
Completeness [%]	91.9	93.2	87.7
Redundancy	1.827	1.879	1.858
CC(1/2)	0.997	0.995	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000