6XVE

Engineered beta-lactoglobulin: variant F105L

Replaces:  6RYS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2014-10-14
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	54.738, 79.771, 66.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.490 - 2.150
R-factor	0.2376
Rwork	0.230
R-free	0.29150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.008
RMSD bond angle	1.547
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.490	14.490	2.220
High resolution limit [Å]	2.150	8.860	2.150
Rmerge	0.031	0.021	0.253
Rmeas	0.039	0.027	0.349
Rpim	0.024	0.017	0.238
Total number of observations	16628	165	1061
Number of reflections	7984	86	690
<I/σ(I)>	16.6	74.4	2
Completeness [%]	98.6	66.6	98.2
Redundancy	2.1	1.9	1.5
CC(1/2)	0.999	0.998	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	3.00 M (NH4)2SO4 IN 0.1 M TRIS-HCL PH 8.0