6RLE

Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	C 2 2 2
Unit cell lengths	132.818, 223.453, 86.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.660 - 2.300
R-factor	0.18875
Rwork	0.187
R-free	0.24475
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5z
RMSD bond length	0.009
RMSD bond angle	1.317
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.120
Number of reflections	54756	4554
<I/σ(I)>	8.6
Completeness [%]	95.7
Redundancy	4
CC(1/2)	0.990

Crystallization Conditions

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