7GZW

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0012338-001

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	38.318, 33.127, 64.298
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	16.560 - 1.150
R-factor	0.1282
Rwork	0.127
R-free	0.14730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.240
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.530	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.047	0.009
Rmeas	0.047	0.009
Rpim	0.007	0.003
Total number of observations	1798680	1240
Number of reflections	43522	155
<I/σ(I)>	72.5	6
Completeness [%]	77.1
Redundancy	41.3	8
CC(1/2)	1.000	1.000

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