7RKL

Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (P1 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	P 1
Unit cell lengths	45.676, 62.031, 106.975
Unit cell angles	82.94, 81.92, 68.52

Refinement procedure

Resolution	41.260 - 2.080
R-factor	0.1951
Rwork	0.194
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pve
RMSD bond length	0.004
RMSD bond angle	0.702
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	2.150
High resolution limit [Å]	2.080	2.080
Rmeas	0.177
Rpim	0.092
Number of reflections	59068	5457
<I/σ(I)>	8.5
Completeness [%]	91.0	84
Redundancy	3.6	3.4
CC(1/2)	0.975	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES, pH 7.0, 2 M ammonium sulfate