1BSO

12-BROMODODECANOIC ACID BINDS INSIDE THE CALYX OF BOVINE BETA-LACTOGLOBULIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-03-15
Detector	RIGAKU
Spacegroup name	P 32 2 1
Unit cell lengths	54.026, 54.026, 112.183
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 2.230
R-factor	0.234 *
Rwork	0.234
R-free	0.27600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	BLGA IN LATTICE Z AT PH 7.1
RMSD bond length	0.007 *
RMSD bond angle	1.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.280
High resolution limit [Å]	2.230	2.230
Rmerge	0.048	0.548
Number of reflections	9695
<I/σ(I)>	18.73	2.04
Completeness [%]	99.5	98.7 *
Redundancy	2.62	2.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3		PROTEIN WAS CRYSTALLIZED FROM AMMONIUM SULFATE, pH 7.3

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	18 (mg/ml)
2	1	reservoir	ammonium sulfate	2.2-2.8 (M)
3	1	reservoir	cacodylic acid-KOH	0.20 (M)	pH6.1
4	1	reservoir	Bis-Tris-HCl	0.20 (M)	pH6.9
5	1	reservoir	Tris-HCl	0.20 (M)	pH7.7
6	1	reservoir	TAPSO-KOH	0.20 (M)	pH8.5