5XVK

Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	47.138, 71.699, 157.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.570 - 1.880
R-factor	0.1858
Rwork	0.184
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i62
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	MOLREP (8.2.01)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.570	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.102	0.536
Rmeas	0.107	0.572
Rpim	0.035	0.195
Number of reflections	44282
<I/σ(I)>	15.2
Completeness [%]	99.7	95.8
Redundancy	9.5	8.3
CC(1/2)	0.998	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.25M Sodium thiocyanate, 22%(w/v) PEG 3350, 3% TMAO as additive