7BGZ

Mutant L39K 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	2014-11-06
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.560, 53.560, 110.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.753 - 2.401
R-factor	0.20297
Rwork	0.194
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.011
RMSD bond angle	1.779
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]	14.260	14.260	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.057	0.015	0.653
Rmeas	0.067	0.020	0.830
Rpim	0.034	0.012	0.502
Total number of observations	26085	271	1866
Number of reflections	7446	123	754
<I/σ(I)>	12.9	35.7	1.4
Completeness [%]	98.1	71	97.6
Redundancy	3.5	2.2	2.5
CC(1/2)	0.998	1.000	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	3.0 M ammonium sulfate in 0.5 M Tris-HCl pH 8.5