7Q2N

Beta-lactoglobulin mutant FAF (I56F/L39A/M107F) in complex with desipramine (FAF-DSM)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	I 21 21 21
Unit cell lengths	55.821, 73.340, 179.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.380 - 1.700
Rwork	0.203
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsy
RMSD bond length	0.010
RMSD bond angle	1.599
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]	46.380	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.069	1.351
Number of reflections	41144	6512
<I/σ(I)>	17.97	1.88
Completeness [%]	99.8
Redundancy	12.9
CC(1/2)	1.000	0.903

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, desipramine