6PVE
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor LL319
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 | 2019-04-10 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 |
Unit cell lengths | 45.901, 62.359, 107.858 |
Unit cell angles | 91.78, 97.61, 111.56 |
Refinement procedure
Resolution | 41.470 - 2.300 |
R-factor | 0.1969 |
Rwork | 0.195 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.045 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.470 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 48089 | 4812 |
<I/σ(I)> | 7.64 | |
Completeness [%] | 98.3 | 99.1 |
Redundancy | 2.8 | 2.8 |
CC(1/2) | 0.950 | 0.460 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M bicine, pH 9.0, and 1.6 M ammonium sulfate |