7KQP

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77492
Spacegroup name	P 43
Unit cell lengths	88.365, 88.365, 39.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.520 - 0.880
R-factor	0.1084
Rwork	0.108
R-free	0.12330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NA
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.520	39.520	0.930
High resolution limit [Å]	0.880	2.630	0.880
Rmerge	0.057	0.040	1.176
Rmeas	0.062	0.043	1.310
Total number of observations	1529666
Number of reflections	239545	9271	36423
<I/σ(I)>	13.26	40.8	0.92
Completeness [%]	98.9	99.8	93.5
Redundancy	6.386	6.574	5.038
CC(1/2)	0.999	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES, 28% PEG 3000