7P4H

Crystal Structure of Monoamine Oxidase B in complex with inhibitor (+)-2

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)	0.9762
Spacegroup name	C 2 2 2
Unit cell lengths	131.831, 222.767, 86.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.450 - 2.100
R-factor	0.1688
Rwork	0.168
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5z
RMSD bond length	0.009
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.450	2.154
High resolution limit [Å]	2.100	2.100
Number of reflections	70675	5244
<I/σ(I)>	6.2
Completeness [%]	97.6
Redundancy	4.4
CC(1/2)	0.989	0.587

Crystallization Conditions

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