7BGA

Mutant F105A 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	2015-12-09
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	53.340, 53.340, 112.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.789 - 1.900
R-factor	0.1891
Rwork	0.185
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.011
RMSD bond angle	1.638
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]	15.400	15.400	1.950
High resolution limit [Å]	1.900	8.710	1.900
Rmerge	0.067	0.023	0.492
Rmeas	0.081	0.028	0.651
Rpim	0.045	0.016	0.419
Total number of observations	40802	360	2162
Number of reflections	15168	144	1025
<I/σ(I)>	12	65.7	1.4
Completeness [%]	99.7	75	99.8
Redundancy	2.7	2.5	2.1
CC(1/2)	0.997	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	2.6 M ammonium sulfate in 0.5 M Tris-HCl pH 8.5