5RT9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.742, 88.742, 39.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.010
R-factor	0.1712
Rwork	0.171
R-free	0.18520
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]	39.690	39.690	1.070
High resolution limit [Å]	1.010	3.030	1.010
Rmerge	0.055	0.041	1.866
Rmeas	0.060	0.045	2.048
Total number of observations	1027174
Number of reflections	156482	6112	23700
<I/σ(I)>	11.84	41.74	0.78
Completeness [%]	98.4	99.3	92.8
Redundancy	6.564	6.882	5.835
CC(1/2)	0.998	0.997	0.679

Crystallization Conditions

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