7Q2P

Beta-lactoglobulin mutant FAW (I56F/L39A/M107W) in complex with desipramine (FAW-DSM#2)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91840
Spacegroup name	I 21 21 21
Unit cell lengths	55.814, 70.517, 178.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.519 - 1.690
Rwork	0.189
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.012
RMSD bond angle	1.684
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]	45.519	1.790
High resolution limit [Å]	1.688	1.690
Rmeas	0.072	1.680
Number of reflections	39985	6354
<I/σ(I)>	19.43
Completeness [%]	99.6
Redundancy	12.94
CC(1/2)	1.000	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	2.40 M (NH4)2SO4, 0.5 M Tris-HCl pH 8.5