4IAW

Engineered human lipocalin 2 (C26) in complex with Y-DTPA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 41 21 2
Unit cell lengths	113.260, 113.260, 119.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.360 - 2.400
R-factor	0.2262
Rwork	0.224
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dtq
RMSD bond length	0.014
RMSD bond angle	1.514
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.360	19.997	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.028	0.368
Rmeas		0.029	0.381
Rpim		0.008	0.099
Total number of observations		12718	66298
Number of reflections	31127
<I/σ(I)>	24.7	41.6	8.5
Completeness [%]	99.8	94.7	100
Redundancy	14.6	12.1	14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	293	2M dipotassium phosphate, 0.2M lithium sulfate, 0.1M CAPS/NaOH, pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K