7TX5

Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at 293 K (C2 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	2021-08-30
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	132.808, 36.653, 38.233
Unit cell angles	90.00, 98.09, 90.00

Refinement procedure

Resolution	32.870 - 2.300
Rwork	0.187
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.354
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.740	2.400	2.020
High resolution limit [Å]	1.950	2.300	1.950
Rmerge	0.070	0.281	0.236
Rpim	0.036
Number of reflections	12576	684	1072
<I/σ(I)>	19.2	3.2	6
Completeness [%]	92.9	57.3	79.2
Redundancy	5.6	4.4	5.3
CC(1/2)	0.992	0.610	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES pH 6.5, 25% PEG 4000
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES pH 6.5, 25% PEG 4000