5RV4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039224

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.785, 88.785, 39.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.000
R-factor	0.1626
Rwork	0.162
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
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]	39.710	39.710	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.080	0.057	1.043
Rmeas	0.087	0.062	1.153
Total number of observations	1031309
Number of reflections	165920	6432	26417
<I/σ(I)>	8.14	24.48	0.82
Completeness [%]	99.8	100	98.5
Redundancy	6.216	6.185	5.481
CC(1/2)	0.998	0.998	0.724

Crystallization Conditions

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