5SRR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) 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)	0.88572
Spacegroup name	P 43
Unit cell lengths	88.829, 88.829, 39.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.090 - 1.050
R-factor	0.1331
Rwork	0.132
R-free	0.14870
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]	36.090	36.090	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.035	0.023	0.358
Rmeas	0.038	0.025	0.390
Total number of observations	921845
Number of reflections	142535	5515	22735
<I/σ(I)>	22.37	63.83	4.02
Completeness [%]	99.7	99.6	98.9
Redundancy	6.467	6.308	6.303
CC(1/2)	1.000	0.999	0.968

Crystallization Conditions

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