7EU5
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107
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) | 0.95370 |
| Spacegroup name | P 1 |
| Unit cell lengths | 60.737, 62.543, 71.491 |
| Unit cell angles | 94.21, 103.00, 103.65 |
Refinement procedure
| Resolution | 48.730 - 2.731 |
| Rwork | 0.208 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rod |
| 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] | 48.730 | 2.840 |
| High resolution limit [Å] | 2.710 | 2.710 |
| Rmerge | 0.190 | 0.585 |
| Number of reflections | 25314 | 2674 |
| <I/σ(I)> | 3.1 | 1 |
| Completeness [%] | 94.6 | 74.2 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.923 | 0.486 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 295 | 0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.2, 24 %(w/v) PEG 3350 |
