7NBJ

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (1)

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	2014-03-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	46.434, 62.347, 108.387
Unit cell angles	92.23, 97.63, 112.06

Refinement procedure

Resolution	57.510 - 2.275
R-factor	0.1713
Rwork	0.169
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7bk6
RMSD bond length	0.008
RMSD bond angle	1.000
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]	57.512	2.283
High resolution limit [Å]	2.275	2.275
Rmerge	0.071	0.376
Rmeas	0.100	0.532
Rpim	0.071	0.376
Number of reflections	49674	483
<I/σ(I)>	5.9	2.2
Completeness [%]	97.4	96.4
Redundancy	1.8	1.8

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, 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.