7BKG

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic 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	2013-06-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	45.935, 62.304, 107.610
Unit cell angles	91.64, 98.25, 111.64

Refinement procedure

Resolution	57.690 - 2.326
R-factor	0.1783
Rwork	0.175
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iip
RMSD bond length	0.008
RMSD bond angle	1.000
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]	106.079	2.334
High resolution limit [Å]	2.326	2.326
Rmerge	0.059	0.348
Rmeas	0.084	0.492
Rpim	0.059	0.348
Number of reflections	45768	447
<I/σ(I)>	8	2.3
Completeness [%]	97.5	96.8
Redundancy	1.8	1.7

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 ligand 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.