7BLE

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3)

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	2014-02-06
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00004
Spacegroup name	P 1
Unit cell lengths	45.714, 62.189, 107.690
Unit cell angles	91.51, 98.09, 111.54

Refinement procedure

Resolution	57.640 - 2.809
R-factor	0.1907
Rwork	0.186
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iip
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.636	2.819
High resolution limit [Å]	2.809	2.809
Rmerge	0.081	0.282
Rmeas	0.115	0.398
Rpim	0.081	0.281
Number of reflections	25804	437
<I/σ(I)>	5.3	3.1
Completeness [%]	97.2	94.2
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 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.