5WTD

Structure of human serum transferrin bound ruthenium at N-lobe

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	2014-09-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99182
Spacegroup name	C 2 2 21
Unit cell lengths	137.113, 157.351, 107.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.187 - 2.501
R-factor	0.1819
Rwork	0.180
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x1b
RMSD bond length	0.005
RMSD bond angle	0.719
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.535
High resolution limit [Å]	2.501	6.240	2.501
Rmerge	0.056	0.019	0.791
Number of reflections	51927
<I/σ(I)>	8.6
Completeness [%]	99.8	98	85.76
Redundancy	7.6	7.3	7.5
CC(1/2)		0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	298	PIPES-Na 100 mM, disodium malonate 8 mM, PEG3350 17%, glycerol 18%