4X1B

Human serum transferrin with ferric ion bound at the C-lobe only

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	2012-11-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97852
Spacegroup name	C 2 2 21
Unit cell lengths	137.056, 156.649, 107.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.450
R-factor	0.1918
Rwork	0.190
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qyt
RMSD bond length	0.008
RMSD bond angle	1.188
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.075	0.037	0.737
Rmeas	0.081	0.040	0.792
Rpim	0.030	0.015	0.289
Total number of observations	315885
Number of reflections	42808
<I/σ(I)>	10.4
Completeness [%]	99.9	99	100
Redundancy	7.4	7.2	7.5
CC(1/2)		0.997	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1M PIPES, 17% PEG3350, 18% Glycerol