3B2K

Iodide derivative of human LFABP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-09-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	30.352, 57.070, 74.892
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.730
R-factor	0.215
Rwork	0.209
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.094
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.730	3.730	1.730
Rmerge	0.082	0.049	0.648
Number of reflections	13416
<I/σ(I)>	8.7
Completeness [%]	94.1	97.8	86.5
Redundancy	7.1	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	8	293	30% PEG MME 2000, 0.15M KBr, pH 8.0, hanging drop, temperature 293K