7NBM

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33)

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	2014-12-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99999
Spacegroup name	P 1
Unit cell lengths	45.301, 61.973, 108.197
Unit cell angles	92.48, 98.14, 111.43

Refinement procedure

Resolution	41.970 - 2.691
R-factor	0.2141
Rwork	0.209
R-free	0.31440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bkg
RMSD bond length	0.008
RMSD bond angle	1.060
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]	41.970	2.850
High resolution limit [Å]	2.690	2.690
Rmerge	0.077	0.483
Rmeas	0.109	0.684
Number of reflections	26311	3895
<I/σ(I)>	7.2	1.7
Completeness [%]	88.0	81.2
Redundancy	1.7	1.5
CC(1/2)	0.991	0.651

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.