5YJF
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.323, 132.976, 61.317 |
| Unit cell angles | 90.00, 103.57, 90.00 |
Refinement procedure
| Resolution | 47.780 - 2.490 |
| R-factor | 0.22693 |
| Rwork | 0.224 |
| R-free | 0.28553 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rod |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.294 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.780 | |
| High resolution limit [Å] | 2.480 | 2.480 |
| Rmerge | 0.885 | |
| Rpim | 0.411 | |
| Number of reflections | 31948 | |
| <I/σ(I)> | 5.7 | |
| Completeness [%] | 96.4 | |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 295 | 0.2M Sodium chloride, 0.1M BIS-TRIS pH 5.8, 25 %(w/v) PEG 3350 |
