5XVK
Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA)
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 315r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.138, 71.699, 157.042 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.570 - 1.880 |
R-factor | 0.1858 |
Rwork | 0.184 |
R-free | 0.21330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2i62 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.160 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.25) |
Phasing software | MOLREP (8.2.01) |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.570 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.102 | 0.536 |
Rmeas | 0.107 | 0.572 |
Rpim | 0.035 | 0.195 |
Number of reflections | 44282 | |
<I/σ(I)> | 15.2 | |
Completeness [%] | 99.7 | 95.8 |
Redundancy | 9.5 | 8.3 |
CC(1/2) | 0.998 | 0.869 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.25M Sodium thiocyanate, 22%(w/v) PEG 3350, 3% TMAO as additive |