7TX4

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 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	2021-04-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	37.681, 33.817, 61.697
Unit cell angles	90.00, 98.30, 90.00

Refinement procedure

Resolution	12.750 - 2.350
Rwork	0.177
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.202
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]	61.050	2.430	1.970
High resolution limit [Å]	1.900	2.350	1.900
Rmerge	0.097	0.364	0.452
Rpim	0.045
Number of reflections	11968	546	1174
<I/σ(I)>	15.2	5.3	3.2
Completeness [%]	96.6	86.4	94.5
Redundancy	5.9	4.2	6.1
CC(1/2)	0.989	0.556	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES pH 6.5, 28% PEG 4000
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES pH 6.5, 28% PEG 4000