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 |
