6QPD

Engineered beta-lactoglobulin: variant I56F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2015-02-25
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.5406
Spacegroup name	P 32 2 1
Unit cell lengths	53.272, 53.272, 113.051
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.810 - 2.000
R-factor	0.2136
Rwork	0.207
R-free	0.26870
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 (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	13.810	13.810	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.088	0.042	0.446
Rmeas	0.110	0.053	0.606
Rpim	0.065	0.032	0.407
Total number of observations		233	1824
Number of reflections	12897	117	933
<I/σ(I)>	7.4	30.4	1.7
Completeness [%]	98.5	68.4	96.4
Redundancy	2.5	2	2
CC(1/2)	0.993	0.995	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.60 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0