8HBL

Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.58 angstrom resolution)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	277
Detector technology	PIXEL
Collection date	2022-09-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9998
Spacegroup name	P 31 2 1
Unit cell lengths	85.671, 85.671, 76.662
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.840 - 1.580
R-factor	0.1408
Rwork	0.139
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w2g
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.840	10.000	1.680
High resolution limit [Å]	1.580	4.730	1.580
Rmerge	0.071	0.035	1.713
Rmeas	0.075	0.036	1.000
Number of reflections	44372	3177	13641
<I/σ(I)>	21.99	20	1.23
Completeness [%]	99.6	98.5	98.7
Redundancy	19.787	10.449	10.46
CC(1/2)	1.000	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.20 M Lithium sulfate monohydrate, 0.10 M Tris pH 8.50, 25% PEG3350