6QI7

Engineered beta-lactoglobulin: variant L39Y in complex with endogenous ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2015-03-25
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.307, 53.307, 110.424
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.750 - 2.500
R-factor	0.2013
Rwork	0.195
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5htd
RMSD bond length	0.008
RMSD bond angle	1.505
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.750	14.750	2.610
High resolution limit [Å]	2.500	8.660	2.500
Rmerge	0.062	0.020	0.393
Rmeas	0.074	0.024	0.484
Rpim	0.039	0.013	0.277
Total number of observations	21453
Number of reflections	6635	137	790
<I/σ(I)>	9
Completeness [%]	99.4	73.5	100
Redundancy	3.2	2.7	2.8
CC(1/2)	0.997	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.60 M (NH4)2SO4 in 0.1 M Tris-HCl pH 7.1