6GF9

Thermodynamic, Crystallographic and Computational Studies of Non Mammalian Fatty Acid Binding to Bovine b-Lactoglobulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-07-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.932
Spacegroup name	P 32 2 1
Unit cell lengths	53.832, 53.832, 111.717
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.990 - 2.100
R-factor	0.19953
Rwork	0.197
R-free	0.24479
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.747
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000
High resolution limit [Å]	2.100	2.100
Rmerge	0.079
Number of reflections	11533
<I/σ(I)>	9.3
Completeness [%]	91.4
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.2	protein 20 mg/mL, ligand 10mM, 20mM Tris buffer, pH 8, which were mixed with 4 microliter of well solution. Drops were equilibrated against 1 mL of well solution containing 1.43 M sodium citrate and 0.1M Hepes, pH 7.5