5YJF
Co-crystal structure of Human 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 315 |
Wavelength(s) | 0.95370 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.323, 132.976, 61.317 |
Unit cell angles | 90.00, 103.57, 90.00 |
Refinement procedure
Resolution | 47.780 - 2.490 |
R-factor | 0.22693 |
Rwork | 0.224 |
R-free | 0.28553 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rod |
RMSD bond length | 0.009 |
RMSD bond angle | 1.294 |
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] | 47.780 | |
High resolution limit [Å] | 2.480 | 2.480 |
Rmerge | 0.885 | |
Rpim | 0.411 | |
Number of reflections | 31948 | |
<I/σ(I)> | 5.7 | |
Completeness [%] | 96.4 | |
Redundancy | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 295 | 0.2M Sodium chloride, 0.1M BIS-TRIS pH 5.8, 25 %(w/v) PEG 3350 |