7RKK

Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (C2 space group)

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)	1.03
Spacegroup name	C 1 2 1
Unit cell lengths	115.124, 45.676, 101.743
Unit cell angles	90.00, 115.25, 90.00

Refinement procedure

Resolution	46.010 - 2.760
R-factor	0.2373
Rwork	0.231
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pve
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.760	2.800
Rmeas	0.369
Rpim	0.151
Number of reflections	11173	1112
<I/σ(I)>	5.7
Completeness [%]	90.5	91.9
Redundancy	5.5	5.5
CC(1/2)	0.938	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium acetate, 0.1 M Tris-HCl, pH 8.5, 30% w/v PEG4000