6Z5T

SARS-CoV-2 Macrodomain in complex with ADP-ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976230
Spacegroup name	P 21 21 21
Unit cell lengths	58.782, 76.334, 82.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.975 - 1.571
R-factor	0.2115
Rwork	0.209
R-free	0.24930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2acf
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.330	1.600
High resolution limit [Å]	1.570	1.570
Rmeas	0.368
Rpim	0.101
Total number of observations	685076
Number of reflections	52532	2610
<I/σ(I)>	4.1	0.3
Completeness [%]	100.0	100
Redundancy	13	12.3
CC(1/2)		0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.775 M DL-Malic Acid pH 7.0 10 mM TCEP