6UPU

Crystal structure of the Orientia tsutsugamushi OtDUB in complex with three molecules of ubiquitin

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	2019-02-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	119.745, 144.074, 143.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.700 - 2.200
R-factor	0.1778
Rwork	0.176
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	OTDUB
RMSD bond length	0.013
RMSD bond angle	1.861
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.000	70.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.102	0.035	0.696
Rmeas	0.119	0.039	0.835
Rpim	0.060	0.018	0.452
Total number of observations	435082
Number of reflections	121784	6410	6091
<I/σ(I)>	9.5
Completeness [%]	97.5	96.7	99
Redundancy	3.6	4	3.2
CC(1/2)		0.998	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	298	150 mM potassium thiocyanate, 32.5% (w/v) PEG 3350