5YJI
Co-crystal structure of Mouse 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 315r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.356, 71.622, 157.408 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.360 - 1.990 |
| R-factor | 0.21157 |
| Rwork | 0.210 |
| R-free | 0.23825 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rod |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.153 |
| 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] | 47.360 | |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.520 | |
| Rpim | 0.182 | |
| Number of reflections | 37822 | |
| <I/σ(I)> | 14.2 | |
| Completeness [%] | 99.6 | |
| Redundancy | 9.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.35M Sodium thiocynate, 20% PEG 3350, with 0.01M TMAO as additive |
