6Z6I

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

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 1 21 1
Unit cell lengths	59.816, 83.096, 84.363
Unit cell angles	90.00, 94.51, 90.00

Refinement procedure

Resolution	59.631 - 2.000
R-factor	0.2315
Rwork	0.229
R-free	0.27860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z5t
Data reduction software	xia2
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.100	83.100	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.299	0.069	1.462
Rmeas	0.348	0.080	1.706
Rpim	0.176	0.040	0.868
Total number of observations	208136	2522	15055
Number of reflections	55826	668	4077
<I/σ(I)>	2.6	6.1	0.8
Completeness [%]	99.9	99.7	99.4
Redundancy	3.7	3.8	3.7
CC(1/2)	0.966	0.994	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.9 M DL-Malic Acid 5% (v/v) glycerol