6RWR

Engineered beta-lactoglobulin: variant M107L 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	2014-12-18
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.182, 53.182, 112.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.470 - 2.100
R-factor	0.1788
Rwork	0.174
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.009
RMSD bond angle	1.315
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]	14.200	14.200	2.160
High resolution limit [Å]	2.100	8.660	2.100
Rmerge	0.057	0.018	0.446
Rmeas	0.071	0.024	0.616
Rpim	0.041	0.015	0.422
Total number of observations	29317	286	1736
Number of reflections	11138	139	910
<I/σ(I)>	10.9	31.6	1.8
Completeness [%]	99.1	72.3	97.2
Redundancy	2.6	2.1	1.9
CC(1/2)	0.998	0.999	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.34 M tri-sodium citrate, 0.1 M Tris pH 8.0