7H0Y

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013258-001

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	2023-07-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 1 21 1
Unit cell lengths	38.385, 33.219, 125.800
Unit cell angles	90.00, 97.18, 90.00

Refinement procedure

Resolution	124.810 - 1.510
R-factor	0.2413
Rwork	0.239
R-free	0.28330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
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]	124.920	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.217	2.073
Rmeas	0.236	2.305
Rpim	0.092	0.985
Total number of observations	322575	13333
Number of reflections	49343	2512
<I/σ(I)>	7.4	0.6
Completeness [%]	98.8
Redundancy	6.5	5.3
CC(1/2)	0.975	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES (pH 6.50) and 30 % w/v PEG 4000