6ORR

Co-crystal structure of human NicotinamideN-Methyltransferase (NNMT) in complex with High-Affinity Alkynyl Bisubstrate Inhibitor NS1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97910
Spacegroup name	P 1
Unit cell lengths	46.074, 62.203, 108.202
Unit cell angles	82.52, 81.84, 68.35

Refinement procedure

Resolution	42.600 - 2.250
R-factor	0.2241
Rwork	0.222
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rod
RMSD bond length	0.002
RMSD bond angle	0.492
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.600	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.175	1.151
Rmeas	0.248	1.628
Rpim	0.175	1.151
Number of reflections	46037	4664
<I/σ(I)>	3.15	1.34
Completeness [%]	87.2	86.28
Redundancy	1.8	1.8
CC(1/2)	0.919	0.182

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	293	100 mM HEPES pH 6.8, 2 M ammonium sulfate