5RVO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509

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	2020-06-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	132.870, 30.130, 37.340
Unit cell angles	90.00, 98.61, 90.00

Refinement procedure

Resolution	34.460 - 1.520
R-factor	0.1624
Rwork	0.160
R-free	0.21190
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]	34.460	34.460	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.077	0.034	1.517
Rmeas	0.092	0.041	1.805
Total number of observations	72378
Number of reflections	22344	287	1633
<I/σ(I)>	8.34	26.53	0.87
Completeness [%]	97.6	98	98
Redundancy	3.239	3.296	3.266
CC(1/2)	0.997	0.998	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000