5H52

Structure of Titanium-bound human serum transferrin

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	2016-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	C 2 2 21
Unit cell lengths	138.977, 156.667, 107.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	103.970 - 3.000
R-factor	0.1724
Rwork	0.170
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x1b
RMSD bond length	0.017
RMSD bond angle	1.986
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	103.970	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.098	0.035	1.666
Number of reflections	26553
<I/σ(I)>	8.1
Completeness [%]	99.0	99	91.8
Redundancy	13.5	13.4	8.8
CC(1/2)		0.999	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PIPES-Na 0.1M, PEG 3350 17%, disodium malonate 8mM, glycerol 18%