6RKB

Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.98
Spacegroup name	C 2 2 2
Unit cell lengths	132.345, 222.398, 86.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.890 - 2.300
R-factor	0.17415
Rwork	0.173
R-free	0.21412
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5z
RMSD bond length	0.007
RMSD bond angle	1.230
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]	68.900	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.145	0.650
Number of reflections	56707	4600
<I/σ(I)>	8.4
Completeness [%]	99.7
Redundancy	5.6
CC(1/2)	0.991	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	PEG4000, lithium sulphate, ADA buffer