7RKK
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (C2 space group)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-05 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.124, 45.676, 101.743 |
| Unit cell angles | 90.00, 115.25, 90.00 |
Refinement procedure
| Resolution | 46.010 - 2.760 |
| R-factor | 0.2373 |
| Rwork | 0.231 |
| R-free | 0.28980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6pve |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.603 |
| Data reduction software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.760 | 2.800 |
| Rmeas | 0.369 | |
| Rpim | 0.151 | |
| Number of reflections | 11173 | 1112 |
| <I/σ(I)> | 5.7 | |
| Completeness [%] | 90.5 | 91.9 |
| Redundancy | 5.5 | 5.5 |
| CC(1/2) | 0.938 | 0.351 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M sodium acetate, 0.1 M Tris-HCl, pH 8.5, 30% w/v PEG4000 |
