6PVS
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor LL320
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 | 46.230, 62.530, 108.359 |
| Unit cell angles | 82.72, 82.48, 68.34 |
Refinement procedure
| Resolution | 52.845 - 2.575 |
| R-factor | 0.2365 |
| Rwork | 0.233 |
| R-free | 0.29210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.850 | 2.710 |
| High resolution limit [Å] | 2.570 | 2.570 |
| Number of reflections | 31186 | 4912 |
| <I/σ(I)> | 1.9 | 0.6 |
| Completeness [%] | 88.4 | 94.7 |
| Redundancy | 1.8 | 1.8 |
| CC(1/2) | 0.980 | 0.400 |
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 |
