7B0Z

Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.98
Spacegroup name	C 2 2 2
Unit cell lengths	131.383, 221.961, 86.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 2.100
R-factor	0.1627
Rwork	0.161
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5z
RMSD bond length	0.011
RMSD bond angle	1.607
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	2.150
High resolution limit [Å]	2.100	2.100
Number of reflections	69971	5125
<I/σ(I)>	11.2
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.990	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	PEG 4000, lithium sulphate, ADA buffer