6RWQ

Engineered beta-lactoglobulin: variant F105L in complex with myristic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2014-10-16
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.071, 53.071, 112.126
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.180 - 2.050
R-factor	0.1974
Rwork	0.191
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.010
RMSD bond angle	1.358
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.180	14.180	2.110
High resolution limit [Å]	2.050	8.450	2.050
Rmerge	0.084	0.113	0.215
Rmeas	0.101	0.145	0.288
Rpim	0.055	0.088	0.190
Total number of observations	31794	361	2099
Number of reflections	11972	155	1029
<I/σ(I)>	6.6	12.8	2.2
Completeness [%]	99.5	75.6	99.6
Redundancy	2.7	2.3	2
CC(1/2)	0.990	0.895	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3.00 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0