7TX3

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-03-29
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	P 43
Unit cell lengths	89.328, 89.328, 40.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.120 - 1.890
Rwork	0.226
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.474
Data reduction software	Mantid
Data scaling software	LAUENORM
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.390	1.960	1.630
High resolution limit [Å]	1.600	1.890	1.600
Rmerge	0.087	0.252	0.265
Rpim	0.038
Number of reflections	42240	2125	1935
<I/σ(I)>	15.6	2.7	4.6
Completeness [%]	99.6	87.39	93.1
Redundancy	5.9	3.1	2.8
CC(1/2)	0.996	0.411	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES pH 9.5, 34% PEG 3000
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES pH 9.5, 34% PEG 3000