5DYH

Ti(IV) bound human serum transferrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-22
Detector	RAYONIX MX300-HS
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	88.275, 102.016, 197.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.394 - 2.682
R-factor	0.2036
Rwork	0.202
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hau
RMSD bond length	0.003
RMSD bond angle	0.670
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.760
High resolution limit [Å]	2.660	5.730	2.660
Rmerge	0.094	0.063	0.782
Rmeas	0.104	0.069	0.859
Rpim	0.043	0.029	0.350
Total number of observations	288832
Number of reflections	49580
<I/σ(I)>	10
Completeness [%]	98.1	99	90.6
Redundancy	5.8	5.7	5.7
CC(1/2)		0.996	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	296	10-13% PEG3350 100 mM Ammonium Citrate buffer