7ET7
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028
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 | 2016-10-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 |
| Unit cell lengths | 60.934, 62.862, 75.600 |
| Unit cell angles | 108.03, 103.54, 104.25 |
Refinement procedure
| Resolution | 40.420 - 2.610 |
| Rwork | 0.223 |
| R-free | 0.28330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rod |
| RMSD bond length | 0.004 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.420 | 2.730 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Rmerge | 0.106 | 0.465 |
| Rmeas | 0.149 | |
| Rpim | 0.106 | 0.465 |
| Number of reflections | 28890 | 3396 |
| <I/σ(I)> | 3.3 | 1.1 |
| Completeness [%] | 97.5 | 93.1 |
| Redundancy | 2 | 1.9 |
| CC(1/2) | 0.981 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 295 | 0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.8, 25 %(w/v) PEG 3350 |
