7BF8

Mutant I56F of recombinant bovine beta-lactoglobulin in complex with tetracaine

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	2015-01-26
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	53.831, 69.665, 79.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.620 - 1.800
R-factor	0.19264
Rwork	0.192
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.011
RMSD bond angle	1.612
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.620	14.620	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.108	0.037	0.812
Rmeas	0.120	0.040	0.933
Rpim	0.051	0.016	0.455
Total number of observations	152301	986	6789
Number of reflections	28251	201	1650
<I/σ(I)>	12.3	51.3	1.5
Completeness [%]	99.8	76	100
Redundancy	5.4	4.9	4.1
CC(1/2)	0.996	0.999	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	2.4 M ammonium sulfate in 0.5 M Tris-HCl pH 8.0