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 |
