5E6J

Structure of SARS PLpro bound to a Lys48-linked di-ubiquitin activity based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979100
Spacegroup name	P 1 21 1
Unit cell lengths	72.981, 68.239, 119.021
Unit cell angles	90.00, 103.21, 90.00

Refinement procedure

Resolution	49.216 - 2.850
R-factor	0.234
Rwork	0.232
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mm3 1ubq
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.070	0.530
Number of reflections	26147
<I/σ(I)>	13.99	1.97
Completeness [%]	98.0	100
Redundancy	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	285	0.1 M MES, 0.1 M lithium acetate, 17% PEG 6000