3VDZ

Tailoring Encodable Lanthanide-Binding Tags as MRI Contrast Agents: xq-dSE3-Ubiquitin at 2.4 Angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-15
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 32
Unit cell lengths	46.166, 46.166, 113.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.851 - 2.400
R-factor	0.228
Rwork	0.223
R-free	0.26990
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.370
Data reduction software	SAINT (V7.60A)
Data scaling software	SAINT
Phasing software	SOLVE
Refinement software	PHENIX (dev_940)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.980	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.050	0.271
Number of reflections	20445
<I/σ(I)>	11.25	3.14
Completeness [%]	96.5	90.8
Redundancy	3.8	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	290	0.1 M MES pH 5.0, 0.3 M ammonium sulfate, 19% poly(ethylene) glycol 8000 and 20 % glycerol , VAPOR DIFFUSION, HANGING DROP, temperature 290K