5SRF

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer

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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.850, 88.850, 39.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 1.050
R-factor	0.1394
Rwork	0.139
R-free	0.15600
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]	39.730	39.730	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.061	0.042	0.670
Rmeas	0.066	0.045	0.732
Total number of observations	912820
Number of reflections	143186	5549	22805
<I/σ(I)>	12.04	32.89	1.91
Completeness [%]	99.8	99.8	98.8
Redundancy	6.375	6.254	6.195
CC(1/2)	0.999	0.998	0.898

Crystallization Conditions

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