7ZW3

Crystal Structure of human MAO B in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide (inhibitor 19)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	C 2 2 2
Unit cell lengths	131.644, 222.399, 86.221
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.340 - 2.000
Rwork	0.166
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5z
RMSD bond length	0.010
RMSD bond angle	1.618
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.340	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.170	0.856
Rmeas	0.207	0.990
Rpim	0.117	0.628
Number of reflections	84901	4484
<I/σ(I)>	7.2	1.7
Completeness [%]	99.4	99.8
Redundancy	5.3	4.8
CC(1/2)	0.990	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	12 % (w/v) PEG 4000, 100 mM ADA buffer pH 6.5, 70 mM Lithium Sulfate, 4.5 mM Zwittergent 3-12