7SOK

Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	60.821, 62.596, 79.781
Unit cell angles	110.07, 103.82, 103.85

Refinement procedure

Resolution	41.140 - 2.080
R-factor	0.2083
Rwork	0.207
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pvs
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.150
High resolution limit [Å]	2.080	4.480	2.080
Rmerge	0.151	0.056	0.756
Rmeas	0.177	0.065	0.897
Rpim	0.092	0.033	0.478
Total number of observations	213163
Number of reflections	59068	6109	5457
<I/σ(I)>	5.2
Completeness [%]	91.0	94.1	84.6
Redundancy	3.6	3.8	3.4
CC(1/2)		0.996	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M magnesium chloride, 0.1 M Bis-Tris:HCl, pH 5.5, 25% w/v PEG3350