7BH0

Mutant L39Y of recombinant beta-lactoglobulin in complex with endogenous ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-15
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.270, 53.270, 109.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.661 - 2.100
R-factor	0.208
Rwork	0.201
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.010
RMSD bond angle	1.686
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	13.740	13.740	2.160
High resolution limit [Å]	2.100	8.660	2.100
Rmerge	0.058	0.033	0.223
Rmeas	0.070	0.041	0.300
Rpim	0.038	0.025	0.199
Total number of observations	29177
Number of reflections	11001	140	896
<I/σ(I)>	7.7		2
Completeness [%]	99.4	72.6	98.5
Redundancy	2.7	2.2	2.1
CC(1/2)	0.998	0.996	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	2.2 M ammonium sulfate in 0.5 M Tris-HCl pH 7.1