5SRZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.775, 88.775, 39.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.050
R-factor	0.1458
Rwork	0.145
R-free	0.16130
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.390	44.390	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.067	0.046	0.785
Rmeas	0.073	0.050	0.856
Total number of observations	909824
Number of reflections	142519	5527	22777
<I/σ(I)>	10.35	30.59	1.46
Completeness [%]	99.8	99.9	99.2
Redundancy	6.384	6.17	6.288
CC(1/2)	0.999	0.998	0.877

Crystallization Conditions

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