6RWP

Engineered beta-lactoglobulin: variant L58F 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	2014-11-14
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.078, 53.078, 111.556
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.780 - 2.100
R-factor	0.19961
Rwork	0.194
R-free	0.24464
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 (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.180	15.180	2.170
High resolution limit [Å]	2.100	8.400	2.100
Rmerge	0.059	0.019	0.355
Rmeas	0.072	0.024	0.473
Rpim	0.040	0.013	0.310
Total number of observations	31724	393	2087
Number of reflections	11062	156	979
<I/σ(I)>	10.6	30.2	2
Completeness [%]	99.3	73.1	98.9
Redundancy	2.9	2.5	2.1
CC(1/2)	0.997	0.999	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	2.80 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0, 5 mM myristic acid