7Q2O

Beta-lactoglobulin mutant FAW (I56F/L39A/M107W) in complex with desipramine (FAW-DSM#1)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91840
Spacegroup name	I 21 21 21
Unit cell lengths	55.667, 70.145, 179.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 1.800
Rwork	0.183
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.011
RMSD bond angle	1.680
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.450	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.074	1.191
Number of reflections	32842	5196
<I/σ(I)>	14.42
Completeness [%]	99.2
Redundancy	5.52
CC(1/2)	0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	2.20 M (NH4)2SO4, 0.5 M Tris-HCl pH 8.5