7NBQ

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4)

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	2015-06-09
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00002
Spacegroup name	P 1
Unit cell lengths	46.012, 62.306, 107.932
Unit cell angles	91.52, 97.86, 111.66

Refinement procedure

Resolution	106.540 - 2.479
R-factor	0.1953
Rwork	0.191
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bkg
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.540	3.040
High resolution limit [Å]	2.479	2.480
Rmerge	0.072	0.228
Rmeas	0.101	0.322
Rpim	0.072	0.227
Number of reflections	38089	17221
<I/σ(I)>	7.4	3.2
Completeness [%]	97.7	97.2
Redundancy	1.8	1.8
CC(1/2)	0.993	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Human NNMT was crystallized using the following conditions: A protein solution with 6 mg/ml NNMT, 50 mM Tris/HCL, pH 8.0, 1 mM DTT, 86uM S-Adenosyl-L-Homocysteine (SAH), 0.95mM inhibitor and 5% v/v glycerol was equilibrated at room temperature in a hanging drop setup against 2.2 M ammonium sulfate with 0.1 M HEPES/Na, pH 7.6. Small crystal appeared after 1-2 weeks.