7BLE
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-06 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.00004 |
Spacegroup name | P 1 |
Unit cell lengths | 45.714, 62.189, 107.690 |
Unit cell angles | 91.51, 98.09, 111.54 |
Refinement procedure
Resolution | 57.640 - 2.809 |
R-factor | 0.1907 |
Rwork | 0.186 |
R-free | 0.26960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2iip |
RMSD bond length | 0.008 |
RMSD bond angle | 1.040 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.636 | 2.819 |
High resolution limit [Å] | 2.809 | 2.809 |
Rmerge | 0.081 | 0.282 |
Rmeas | 0.115 | 0.398 |
Rpim | 0.081 | 0.281 |
Number of reflections | 25804 | 437 |
<I/σ(I)> | 5.3 | 3.1 |
Completeness [%] | 97.2 | 94.2 |
Redundancy | 1.8 | 1.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Human NNMT was crystallized using the following conditions: A protein solution with 6 mg/ml NNMT, 50 mM Tris/HCL, pH 8.0, 1 mM DTT, 86uM S-Adenosyl-L-Homocysteine (SAH), 0.95mM inhibitor and 5% v/v glycerol was equilibrated at room temperature in a hanging drop setup against 2.2 M ammonium sulfate with 0.1 M HEPES/Na, pH 7.6. Small crystal appeared after 1-2 weeks. |