4XZ6

TmoX in complex with TMAO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	29.624, 134.979, 58.366
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	44.150 - 2.200
R-factor	0.177
Rwork	0.174
R-free	0.24000
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.053
Data scaling software	HKL-2000
Phasing software	SHELXDE
Refinement software	PHENIX ((PHENIX.REFINE: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.110	0.407
Number of reflections	23366
<I/σ(I)>	15.11	2.751
Completeness [%]	99.9	99.8
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M magnesium chloride, 0.1 M Bis-Tris (pH 5.5) and 25% (wt/vol) polyethylene glycol 3350