7GZI

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000753-001

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-18
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 43
Unit cell lengths	89.156, 89.156, 39.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.860 - 1.300
R-factor	0.1991
Rwork	0.197
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.150	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.124	2.597
Rmeas	0.130	3.050
Rpim	0.036	1.515
Total number of observations	841989	13036
Number of reflections	77159	3519
<I/σ(I)>	5.5	0.1
Completeness [%]	99.5
Redundancy	10.9	3.7
CC(1/2)	0.997	0.218

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES (pH 9.5) and 30% PEG-3000