3PH5

Bovine beta lactoglobulin crystallized through ligandation of yttrium cations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-07-02
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	40.800, 63.570, 134.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.590 - 2.400
R-factor	0.22432
Rwork	0.222
R-free	0.26314
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.989
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.111	0.662
Number of reflections	14221
<I/σ(I)>	19.1	3
Completeness [%]	99.8	99.9
Redundancy	5.5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch Crystallization	7	277	Crystallized in presents of 3.0 mM yttrium(III) chlorid, pH 7, Batch Crystallization, temperature 277K
1	Batch Crystallization	7	277	Crystallized in presents of 3.0 mM yttrium(III) chlorid, pH 7, Batch Crystallization, temperature 277K