7GYY

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000006-001

This is a non-PDB format compatible entry.

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	2022-08-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	88.703, 88.703, 39.491
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.200
R-factor	0.2131
Rwork	0.211
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.180
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]	39.650	1.230
High resolution limit [Å]	1.170	1.170
Rmerge	0.104	1.895
Rmeas	0.108	2.054
Rpim	0.031	0.766
Total number of observations	1214495	92952
Number of reflections	102480	13795
<I/σ(I)>	9.3	0.8
Completeness [%]	98.8
Redundancy	11.9	6.7
CC(1/2)	0.998	0.567

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