4IAX

Engineered human lipocalin 2 (CL31) 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	60.120, 60.120, 110.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.820 - 1.900
R-factor	0.1972
Rwork	0.195
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dsz
RMSD bond length	0.023
RMSD bond angle	1.909
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]	52.820	19.839	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.034	0.245
Rmeas		0.038	0.263
Rpim		0.015	0.096
Total number of observations		3676	18004
Number of reflections	16692
<I/σ(I)>	18.4	29.8	7.5
Completeness [%]	99.9	96.5	100
Redundancy	7.5	6.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.65	293	17%(w/v) PEG3350, 0.4M potassium phosphate, pH 4.65, VAPOR DIFFUSION, HANGING DROP, temperature 293K