8Q28

Se-Met labelled TtX122A - A domain of unknown function from the Teredinibacter turnerae protein TERTU_3803

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97982, 0.98000, 0.96450
Spacegroup name	P 1 21 1
Unit cell lengths	48.004, 75.443, 69.751
Unit cell angles	90.00, 107.62, 90.00

Refinement procedure

Resolution	49.880 - 1.800
Rwork	0.157
R-free	0.20220
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	2.119
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELX
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.880	49.880	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.090	0.047	0.278
Rmeas	0.111	0.059	0.364
Rpim	0.065	0.035	0.232
Number of reflections	43829	378	2508
<I/σ(I)>	20.8
Completeness [%]	99.6
Redundancy	6	5.6	4.3
CC(1/2)	0.992	0.995	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M magnesium acetate, 15-25% PEG-3350