7H14

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013383-001

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	2023-07-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	P 1 21 1
Unit cell lengths	38.346, 33.153, 64.175
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	22.820 - 1.150
R-factor	0.1596
Rwork	0.158
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.250
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]	62.930	1.210
High resolution limit [Å]	1.150	1.150
Rmerge	0.061	0.470
Rmeas	0.067	0.658
Rpim	0.026	0.459
Total number of observations	225820	1366
Number of reflections	43499	1153
<I/σ(I)>	11.8	0.7
Completeness [%]	76.7
Redundancy	5.2	1.2
CC(1/2)	0.998	0.731

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