5NUJ

Engineered beta-lactoglobulin: variant I56F-L39A in complex with chlorpromazine (LG-FA-CLP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION NOVA
Temperature [K]	120
Detector technology	CCD
Collection date	2016-01-13
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	54.012, 54.012, 111.344
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.920 - 2.600
R-factor	0.24103
Rwork	0.224
R-free	0.33124
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.011
RMSD bond angle	1.457
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.920	2.760
High resolution limit [Å]	2.600	2.600
Rmerge	0.094	0.360
Number of reflections	6093	975
<I/σ(I)>	6.8	1.9
Completeness [%]	99.0	99.4
Redundancy	3.1	2.6

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