6Z72

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

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	59.811, 83.126, 84.276
Unit cell angles	90.00, 94.41, 90.00

Refinement procedure

Resolution	50.499 - 2.300
R-factor	0.2202
Rwork	0.218
R-free	0.26320
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]	50.500	50.500	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.164	0.028	0.828
Rmeas	0.232	0.039	1.172
Rpim	0.164	0.028	0.828
Total number of observations	71830	1241	7002
Number of reflections	36664	671	3549
<I/σ(I)>	3.2	9.3	1
Completeness [%]	99.9	99.6	98.8
Redundancy	2	1.8	2
CC(1/2)	0.982	0.998	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.775 M DL-Malic Acid pH 7.0 4.5% (v/v) ethylene glycol 200 mM potassium cyanate