6QPE

Engineered beta-lactoglobulin: variant L58F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2014-11-25
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	52.674, 52.674, 112.013
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.680 - 2.200
R-factor	0.1907
Rwork	0.185
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.010
RMSD bond angle	1.362
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.023)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.230	15.230	2.270
High resolution limit [Å]	2.200	8.800	2.200
Rmerge	0.085	0.047	0.183
Rmeas	0.103	0.063	0.254
Rpim	0.057	0.041	0.176
Total number of observations	26229
Number of reflections	9457	121	793
<I/σ(I)>	6.8		2.3
Completeness [%]	98.3	67.8	93.9
Redundancy	2.8	1.8	1.8
CC(1/2)	0.990	0.991	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.80 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0