5NN0
Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-04 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9679 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.970, 154.970, 126.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.833 - 2.100 |
| R-factor | 0.1707 |
| Rwork | 0.169 |
| R-free | 0.20640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.877 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.833 | 2.175 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 1.002 | |
| Rmeas | 1.152 | |
| Number of reflections | 183875 | 4459 |
| <I/σ(I)> | 10.98 | 1.5 |
| Completeness [%] | 98.4 | 99.73 |
| Redundancy | 4.12 | 3.9 |
| CC(1/2) | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES pH 6.5 2.3 M Ammonium sulfate |
